GENERAL INFO

Title: 000009153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -768.324485002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4694 0.0131 -0.0001 0.4696

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0992 -96.2752 -124.1079 0.4657 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -768.324490043 Eh
Zero-point correction 0.249898 Eh
Thermal correction to Energy 0.263068 Eh
Thermal correction to Enthalpy 0.264012 Eh
Thermal correction to Gibbs Free Energy 0.210528 Eh
Sum of electronic and zero-point Energies -768.074592 Eh
Sum of electronic and thermal Energies -768.061422 Eh
Sum of electronic and thermal Enthalpies -768.060478 Eh
Sum of electronic and thermal Free Energies -768.113963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4692 -0.0183 0.0001 0.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1138 -96.2650 -124.1081 -0.4638 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License