GENERAL INFO

Title: 000142393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76427
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: -467.418511492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3376 0.1796 -0.0706 0.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8375 -73.8515 -72.1955 3.1830 2.7225 -2.5922

JOB |

Energies

Energy Value Units
SCF Done: -467.418447562 Eh
Zero-point correction 0.265278 Eh
Thermal correction to Energy 0.278287 Eh
Thermal correction to Enthalpy 0.279231 Eh
Thermal correction to Gibbs Free Energy 0.224451 Eh
Sum of electronic and zero-point Energies -467.153170 Eh
Sum of electronic and thermal Energies -467.140160 Eh
Sum of electronic and thermal Enthalpies -467.139216 Eh
Sum of electronic and thermal Free Energies -467.193996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3507 -0.1461 -0.0829 0.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6897 -74.9876 -71.3566 3.5831 -2.0045 2.2716

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