GENERAL INFO

Title: 000014299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -391.289818563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2745 -0.0035 -0.5122 0.5811

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7881 -65.6865 -62.7465 0.0127 2.0212 0.0071

JOB |

Energies

Energy Value Units
SCF Done: -391.289818683 Eh
Zero-point correction 0.253822 Eh
Thermal correction to Energy 0.264160 Eh
Thermal correction to Enthalpy 0.265104 Eh
Thermal correction to Gibbs Free Energy 0.218990 Eh
Sum of electronic and zero-point Energies -391.035997 Eh
Sum of electronic and thermal Energies -391.025659 Eh
Sum of electronic and thermal Enthalpies -391.024715 Eh
Sum of electronic and thermal Free Energies -391.070829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2737 0.0081 -0.5126 0.5811

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8055 -65.6861 -62.7658 0.0322 -2.0496 -0.0347

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