GENERAL INFO

Title: 000076851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12
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: -387.696984050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4525 0.1008 -0.0347 0.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8794 -56.6602 -62.0942 -0.7649 1.3629 0.9972

JOB |

Energies

Energy Value Units
SCF Done: -387.697029195 Eh
Zero-point correction 0.185650 Eh
Thermal correction to Energy 0.195865 Eh
Thermal correction to Enthalpy 0.196809 Eh
Thermal correction to Gibbs Free Energy 0.146254 Eh
Sum of electronic and zero-point Energies -387.511379 Eh
Sum of electronic and thermal Energies -387.501164 Eh
Sum of electronic and thermal Enthalpies -387.500220 Eh
Sum of electronic and thermal Free Energies -387.550775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4573 0.0702 0.0484 0.4652

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7840 -56.5381 -62.3110 0.4045 1.3757 0.2831

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