GENERAL INFO

Title: 000137594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16
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: -352.037189514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2379 0.2510 -0.0051 0.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0447 -56.5662 -57.8667 -0.6937 -0.9254 -0.6816

JOB |

Energies

Energy Value Units
SCF Done: -352.037188183 Eh
Zero-point correction 0.226003 Eh
Thermal correction to Energy 0.236373 Eh
Thermal correction to Enthalpy 0.237317 Eh
Thermal correction to Gibbs Free Energy 0.189601 Eh
Sum of electronic and zero-point Energies -351.811185 Eh
Sum of electronic and thermal Energies -351.800815 Eh
Sum of electronic and thermal Enthalpies -351.799871 Eh
Sum of electronic and thermal Free Energies -351.847587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2365 0.2523 0.0025 0.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0924 -56.5719 -57.8778 0.7195 -0.9370 0.6686

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