GENERAL INFO

Title: 000014109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9541
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: -467.418713508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5567 -0.0002 -0.0804 0.5625

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8717 -69.4922 -77.7834 0.0903 -3.5752 0.1720

JOB |

Energies

Energy Value Units
SCF Done: -467.418673979 Eh
Zero-point correction 0.265431 Eh
Thermal correction to Energy 0.278583 Eh
Thermal correction to Enthalpy 0.279527 Eh
Thermal correction to Gibbs Free Energy 0.222736 Eh
Sum of electronic and zero-point Energies -467.153243 Eh
Sum of electronic and thermal Energies -467.140091 Eh
Sum of electronic and thermal Enthalpies -467.139147 Eh
Sum of electronic and thermal Free Energies -467.195938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5563 -0.0209 0.0798 0.5624

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1880 -69.7773 -77.4727 0.6286 -3.5151 1.5162

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