GENERAL INFO

Title: 000140734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72464
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: -309.068980930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0175 0.0000 0.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8704 -45.0237 -47.1381 0.0000 0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -309.068980931 Eh
Zero-point correction 0.131585 Eh
Thermal correction to Energy 0.136398 Eh
Thermal correction to Enthalpy 0.137343 Eh
Thermal correction to Gibbs Free Energy 0.103199 Eh
Sum of electronic and zero-point Energies -308.937396 Eh
Sum of electronic and thermal Energies -308.932583 Eh
Sum of electronic and thermal Enthalpies -308.931638 Eh
Sum of electronic and thermal Free Energies -308.965782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0175 0.0000 0.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8704 -45.0212 -47.1381 0.0000 -0.0001 -0.0003

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