GENERAL INFO

Title: 000012378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8
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: -309.128369948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4863 -42.4869 -49.3916 -0.0001 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -309.128410030 Eh
Zero-point correction 0.129484 Eh
Thermal correction to Energy 0.136429 Eh
Thermal correction to Enthalpy 0.137373 Eh
Thermal correction to Gibbs Free Energy 0.098783 Eh
Sum of electronic and zero-point Energies -308.998926 Eh
Sum of electronic and thermal Energies -308.991981 Eh
Sum of electronic and thermal Enthalpies -308.991037 Eh
Sum of electronic and thermal Free Energies -309.029627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4860 -42.4864 -49.3927 -0.0003 0.0000 0.0000

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