GENERAL INFO

Title: 000138373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72178
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: -350.841354764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6919 -0.0001 -0.3152 0.7603

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1249 -54.4532 -56.7055 0.0002 -0.7771 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -350.841307231 Eh
Zero-point correction 0.206757 Eh
Thermal correction to Energy 0.214489 Eh
Thermal correction to Enthalpy 0.215433 Eh
Thermal correction to Gibbs Free Energy 0.174907 Eh
Sum of electronic and zero-point Energies -350.634550 Eh
Sum of electronic and thermal Energies -350.626818 Eh
Sum of electronic and thermal Enthalpies -350.625874 Eh
Sum of electronic and thermal Free Energies -350.666400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7041 0.0000 -0.2870 0.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0958 -54.4537 -56.7595 0.0000 0.7959 0.0000

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