GENERAL INFO

Title: Diphenalenyl
Browse item: https://os170.hpc.ku.dk:443/browse/handle/100/349
Program: Gaussian 16 ES64L-G16RevC.01
Author: Leitherer, Susanne
Formula: C26H16
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -999.582248761 Eh

Spin

S^2

S**2 before annihilation = 1.1555

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 -0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8251 -132.9002 -154.8744 -0.7233 -4.0757 -3.9282

JOB |

Energies

Energy Value Units
SCF Done: -999.582248761 Eh
Zero-point correction 0.332514 Eh
Thermal correction to Energy 0.350210 Eh
Thermal correction to Enthalpy 0.351154 Eh
Thermal correction to Gibbs Free Energy 0.286683 Eh
Sum of electronic and zero-point Energies -999.249735 Eh
Sum of electronic and thermal Energies -999.232039 Eh
Sum of electronic and thermal Enthalpies -999.231094 Eh
Sum of electronic and thermal Free Energies -999.295566 Eh

Spin

S^2

S**2 before annihilation = 1.1555

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0001 -0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8242 -132.9003 -154.8744 -0.7234 -4.0757 -3.9282

Report data Creative Commons License
This HTML file Creative Commons License