GENERAL INFO

Title: 000076049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -233.012888663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3032 -0.0767 0.0295 1.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8780 -39.1877 -35.5298 1.3764 1.0455 0.7499

JOB |

Energies

Energy Value Units
SCF Done: -233.012893804 Eh
Zero-point correction 0.115516 Eh
Thermal correction to Energy 0.122880 Eh
Thermal correction to Enthalpy 0.123824 Eh
Thermal correction to Gibbs Free Energy 0.084435 Eh
Sum of electronic and zero-point Energies -232.897377 Eh
Sum of electronic and thermal Energies -232.890014 Eh
Sum of electronic and thermal Enthalpies -232.889070 Eh
Sum of electronic and thermal Free Energies -232.928459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2995 0.0771 0.1014 1.3057

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4828 -36.8164 -37.7869 1.9032 0.2599 -1.8808

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