GENERAL INFO

Title: Heptauthrene
Browse item: https://os170.hpc.ku.dk:443/browse/handle/100/348
Program: Gaussian 16 ES64L-G16RevC.01
Author: Leitherer, Susanne
Formula: C28H16
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 3

JOB |

Energies

Energy Value Units
SCF Done: -1075.75326148 Eh

Spin

S^2

S**2 before annihilation = 2.1739

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0513 -0.0026 -0.0059 0.0517

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4385 -137.9667 -168.8408 -0.9072 -4.0881 -5.8564

JOB |

Energies

Energy Value Units
SCF Done: -1075.75326148 Eh
Zero-point correction 0.345413 Eh
Thermal correction to Energy 0.363937 Eh
Thermal correction to Enthalpy 0.364882 Eh
Thermal correction to Gibbs Free Energy 0.298047 Eh
Sum of electronic and zero-point Energies -1075.407848 Eh
Sum of electronic and thermal Energies -1075.389324 Eh
Sum of electronic and thermal Enthalpies -1075.388380 Eh
Sum of electronic and thermal Free Energies -1075.455215 Eh

Spin

S^2

S**2 before annihilation = 2.1739

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0513 -0.0026 -0.0059 0.0517

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4384 -137.9672 -168.8408 -0.9072 -4.0881 -5.8563

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