GENERAL INFO

Title: 000139918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74095
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: -350.813610916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5517 0.5038 -0.0472 0.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6728 -55.8133 -55.7889 -0.9357 -1.3456 -1.1382

JOB |

Energies

Energy Value Units
SCF Done: -350.813606832 Eh
Zero-point correction 0.203500 Eh
Thermal correction to Energy 0.212797 Eh
Thermal correction to Enthalpy 0.213741 Eh
Thermal correction to Gibbs Free Energy 0.168914 Eh
Sum of electronic and zero-point Energies -350.610107 Eh
Sum of electronic and thermal Energies -350.600810 Eh
Sum of electronic and thermal Enthalpies -350.599866 Eh
Sum of electronic and thermal Free Energies -350.644693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5572 -0.4985 -0.0378 0.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6653 -55.8073 -55.8498 -0.8751 1.3467 1.1615

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