GENERAL INFO

Title: 000136327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69714
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: -309.167295226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4234 -41.1128 -53.6328 -0.0001 0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -309.167295226 Eh
Zero-point correction 0.130270 Eh
Thermal correction to Energy 0.137046 Eh
Thermal correction to Enthalpy 0.137991 Eh
Thermal correction to Gibbs Free Energy 0.099659 Eh
Sum of electronic and zero-point Energies -309.037025 Eh
Sum of electronic and thermal Energies -309.030249 Eh
Sum of electronic and thermal Enthalpies -309.029305 Eh
Sum of electronic and thermal Free Energies -309.067636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4234 -41.1128 -53.6328 0.0001 -0.0004 0.0000

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