GENERAL INFO

Title: 000105987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14
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: -388.857048932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2791 0.0922 -0.0681 0.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4943 -59.5807 -61.2044 0.8174 -1.9484 -1.2601

JOB |

Energies

Energy Value Units
SCF Done: -388.857087136 Eh
Zero-point correction 0.209479 Eh
Thermal correction to Energy 0.218882 Eh
Thermal correction to Enthalpy 0.219827 Eh
Thermal correction to Gibbs Free Energy 0.175273 Eh
Sum of electronic and zero-point Energies -388.647608 Eh
Sum of electronic and thermal Energies -388.638205 Eh
Sum of electronic and thermal Enthalpies -388.637261 Eh
Sum of electronic and thermal Free Energies -388.681814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2817 0.0898 -0.0603 0.3017

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4246 -59.4773 -61.3795 1.0120 -1.9271 -1.0945

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