GENERAL INFO

Title: 000140105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73960
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: -350.827672115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1172 0.0000 -0.0767 0.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1566 -56.5099 -55.1477 -0.0001 -0.8092 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -350.827657862 Eh
Zero-point correction 0.207872 Eh
Thermal correction to Energy 0.214864 Eh
Thermal correction to Enthalpy 0.215808 Eh
Thermal correction to Gibbs Free Energy 0.176968 Eh
Sum of electronic and zero-point Energies -350.619786 Eh
Sum of electronic and thermal Energies -350.612794 Eh
Sum of electronic and thermal Enthalpies -350.611850 Eh
Sum of electronic and thermal Free Energies -350.650690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1187 0.0000 -0.0742 0.1400

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1893 -56.5098 -55.1158 0.0000 0.7888 0.0000

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