GENERAL INFO

Title: 000069667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49775
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: -309.179213429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5638 0.0000 -0.0001 0.5638

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9293 -43.1034 -50.2869 0.0000 0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -309.179213429 Eh
Zero-point correction 0.132039 Eh
Thermal correction to Energy 0.138163 Eh
Thermal correction to Enthalpy 0.139107 Eh
Thermal correction to Gibbs Free Energy 0.102068 Eh
Sum of electronic and zero-point Energies -309.047175 Eh
Sum of electronic and thermal Energies -309.041050 Eh
Sum of electronic and thermal Enthalpies -309.040106 Eh
Sum of electronic and thermal Free Energies -309.077146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5638 0.0000 0.0001 0.5638

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9896 -43.1034 -50.2869 0.0000 -0.0001 0.0002

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