GENERAL INFO

Title: 000142330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76474
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: -309.074721562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8277 0.0000 0.0000 0.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7692 -41.9378 -48.7753 0.0001 0.0000 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -309.074721564 Eh
Zero-point correction 0.130269 Eh
Thermal correction to Energy 0.135991 Eh
Thermal correction to Enthalpy 0.136935 Eh
Thermal correction to Gibbs Free Energy 0.100899 Eh
Sum of electronic and zero-point Energies -308.944453 Eh
Sum of electronic and thermal Energies -308.938731 Eh
Sum of electronic and thermal Enthalpies -308.937787 Eh
Sum of electronic and thermal Free Energies -308.973823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8277 0.0000 0.0000 0.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8141 -41.9378 -48.7753 0.0000 0.0000 -0.0008

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