GENERAL INFO

Title: 000023174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -311.529940503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0917 0.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2255 -48.7123 -48.8330 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -311.529940503 Eh
Zero-point correction 0.174626 Eh
Thermal correction to Energy 0.182915 Eh
Thermal correction to Enthalpy 0.183859 Eh
Thermal correction to Gibbs Free Energy 0.140588 Eh
Sum of electronic and zero-point Energies -311.355315 Eh
Sum of electronic and thermal Energies -311.347025 Eh
Sum of electronic and thermal Enthalpies -311.346081 Eh
Sum of electronic and thermal Free Energies -311.389352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0917 0.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2255 -48.7123 -48.8356 -0.0001 0.0000 0.0000

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