GENERAL INFO

Title: 000136648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69428
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: -233.018649558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3548 0.0000 0.0000 0.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1571 -35.1246 -38.2822 0.0000 -0.0002 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -233.018649558 Eh
Zero-point correction 0.120409 Eh
Thermal correction to Energy 0.124925 Eh
Thermal correction to Enthalpy 0.125869 Eh
Thermal correction to Gibbs Free Energy 0.093004 Eh
Sum of electronic and zero-point Energies -232.898241 Eh
Sum of electronic and thermal Energies -232.893725 Eh
Sum of electronic and thermal Enthalpies -232.892780 Eh
Sum of electronic and thermal Free Energies -232.925645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3548 0.0000 0.0000 0.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1986 -35.1246 -38.2822 0.0000 0.0001 0.0000

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