GENERAL INFO

Title: 000139753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18
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: -467.421930406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0862 -0.4050 0.0271 0.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2972 -71.1438 -78.3737 -0.0041 -0.8840 1.3125

JOB |

Energies

Energy Value Units
SCF Done: -467.421925330 Eh
Zero-point correction 0.264479 Eh
Thermal correction to Energy 0.277533 Eh
Thermal correction to Enthalpy 0.278477 Eh
Thermal correction to Gibbs Free Energy 0.225510 Eh
Sum of electronic and zero-point Energies -467.157446 Eh
Sum of electronic and thermal Energies -467.144393 Eh
Sum of electronic and thermal Enthalpies -467.143449 Eh
Sum of electronic and thermal Free Energies -467.196416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0798 -0.4064 0.0240 0.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3096 -71.2311 -78.3491 0.0084 -0.9229 1.3626

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