GENERAL INFO

Title: 000138164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70406
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: -350.832830373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.8266 0.0000 0.8266

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0598 -54.3896 -58.5073 0.0001 0.0001 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -350.832830373 Eh
Zero-point correction 0.200767 Eh
Thermal correction to Energy 0.211165 Eh
Thermal correction to Enthalpy 0.212109 Eh
Thermal correction to Gibbs Free Energy 0.166377 Eh
Sum of electronic and zero-point Energies -350.632063 Eh
Sum of electronic and thermal Energies -350.621666 Eh
Sum of electronic and thermal Enthalpies -350.620722 Eh
Sum of electronic and thermal Free Energies -350.666454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.8266 0.0000 0.8266

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0598 -54.5403 -58.5073 0.0000 0.0001 0.0005

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