GENERAL INFO

Title: 000142207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -350.760402276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2020 -0.0347 0.0111 0.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9355 -55.2071 -55.6416 -0.7328 0.2144 0.5591

JOB |

Energies

Energy Value Units
SCF Done: -350.760418078 Eh
Zero-point correction 0.198586 Eh
Thermal correction to Energy 0.210209 Eh
Thermal correction to Enthalpy 0.211154 Eh
Thermal correction to Gibbs Free Energy 0.161690 Eh
Sum of electronic and zero-point Energies -350.561832 Eh
Sum of electronic and thermal Energies -350.550209 Eh
Sum of electronic and thermal Enthalpies -350.549264 Eh
Sum of electronic and thermal Free Energies -350.598728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2048 0.0032 0.0037 0.2048

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8000 -55.4325 -55.5401 0.0034 0.0081 -0.6051

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