GENERAL INFO

Title: 000007450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4403
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: -467.423717662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3416 -0.0001 0.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6794 -71.4566 -78.7180 -0.0001 0.0008 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -467.423717659 Eh
Zero-point correction 0.264256 Eh
Thermal correction to Energy 0.277571 Eh
Thermal correction to Enthalpy 0.278515 Eh
Thermal correction to Gibbs Free Energy 0.223686 Eh
Sum of electronic and zero-point Energies -467.159461 Eh
Sum of electronic and thermal Energies -467.146146 Eh
Sum of electronic and thermal Enthalpies -467.145202 Eh
Sum of electronic and thermal Free Energies -467.200032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3416 0.0001 0.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6794 -71.5384 -78.7180 0.0000 0.0006 0.0006

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