GENERAL INFO

Title: 000144636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77061
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: -511.432163725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0264 -0.0220 0.0855 0.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7010 -87.3265 -87.8493 0.1472 -0.1291 -0.0784

JOB |

Energies

Energy Value Units
SCF Done: -511.432188468 Eh
Zero-point correction 0.380149 Eh
Thermal correction to Energy 0.397824 Eh
Thermal correction to Enthalpy 0.398768 Eh
Thermal correction to Gibbs Free Energy 0.336704 Eh
Sum of electronic and zero-point Energies -511.052039 Eh
Sum of electronic and thermal Energies -511.034365 Eh
Sum of electronic and thermal Enthalpies -511.033421 Eh
Sum of electronic and thermal Free Energies -511.095484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0306 0.0066 -0.0873 0.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7162 -87.3664 -87.7905 -0.1111 0.1541 -0.1702

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