GENERAL INFO

Title: C12
Browse item: https://os170.hpc.ku.dk:443/browse/handle/100/346
Program: Gaussian 16 ES64L-G16RevC.01
Author: Leitherer, Susanne
Formula: C12H10
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: -462.832618084 Eh

Spin

S^2

S**2 before annihilation = 2.1261

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0298 0.0880 -0.0195 0.0949

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8874 -62.8192 -76.3868 -0.4331 1.4037 -2.5886

JOB |

Energies

Energy Value Units
SCF Done: -462.832618084 Eh
Zero-point correction 0.176196 Eh
Thermal correction to Energy 0.185688 Eh
Thermal correction to Enthalpy 0.186633 Eh
Thermal correction to Gibbs Free Energy 0.140996 Eh
Sum of electronic and zero-point Energies -462.656422 Eh
Sum of electronic and thermal Energies -462.646930 Eh
Sum of electronic and thermal Enthalpies -462.645986 Eh
Sum of electronic and thermal Free Energies -462.691622 Eh

Spin

S^2

S**2 before annihilation = 2.1261

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0297 0.0880 -0.0195 0.0949

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8876 -62.8193 -76.3868 -0.4332 1.4037 -2.5886

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