GENERAL INFO

Title: 000012388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28
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: -511.451013195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0610 -0.0007 0.0610

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9681 -87.7808 -84.8806 0.0005 0.0024 0.0234

JOB |

Energies

Energy Value Units
SCF Done: -511.451014250 Eh
Zero-point correction 0.381084 Eh
Thermal correction to Energy 0.399322 Eh
Thermal correction to Enthalpy 0.400266 Eh
Thermal correction to Gibbs Free Energy 0.332844 Eh
Sum of electronic and zero-point Energies -511.069931 Eh
Sum of electronic and thermal Energies -511.051692 Eh
Sum of electronic and thermal Enthalpies -511.050748 Eh
Sum of electronic and thermal Free Energies -511.118170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0610 0.0001 0.0610

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9682 -87.7801 -84.8804 0.0000 -0.0005 0.0017

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