GENERAL INFO

Title: 000007501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4353
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: -309.195631048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2183 -0.0355 0.0025 0.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6086 -40.8787 -53.4073 -0.1446 -0.0114 -0.6913

JOB |

Energies

Energy Value Units
SCF Done: -309.195636598 Eh
Zero-point correction 0.131168 Eh
Thermal correction to Energy 0.137975 Eh
Thermal correction to Enthalpy 0.138919 Eh
Thermal correction to Gibbs Free Energy 0.100030 Eh
Sum of electronic and zero-point Energies -309.064469 Eh
Sum of electronic and thermal Energies -309.057662 Eh
Sum of electronic and thermal Enthalpies -309.056718 Eh
Sum of electronic and thermal Free Energies -309.095607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2187 -0.0332 0.0000 0.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5944 -40.8369 -53.4456 0.1321 0.0034 0.0030

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