GENERAL INFO

Title: /functional_selection geo_opt_wb97xd_3a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311899
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C30H20
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1155.08070751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2952 0.4835 -0.0345 0.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2891 -153.6994 -174.6312 1.1679 3.4543 3.5992

JOB |

Energies

Energy Value Units
SCF Done: -1155.08070751 Eh
Zero-point correction 0.403774 Eh
Thermal correction to Energy 0.426043 Eh
Thermal correction to Enthalpy 0.426988 Eh
Thermal correction to Gibbs Free Energy 0.350817 Eh
Sum of electronic and zero-point Energies -1154.676933 Eh
Sum of electronic and thermal Energies -1154.654664 Eh
Sum of electronic and thermal Enthalpies -1154.653720 Eh
Sum of electronic and thermal Free Energies -1154.729891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2952 0.4835 -0.0345 0.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2891 -153.6994 -174.6312 1.1679 3.4543 3.5992

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