GENERAL INFO

Title: 000028469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23041
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: -511.449722702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0586 -0.0109 0.0483 0.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5585 -87.7144 -85.8965 -0.3874 -0.1023 0.6368

JOB |

Energies

Energy Value Units
SCF Done: -511.449722714 Eh
Zero-point correction 0.380147 Eh
Thermal correction to Energy 0.398590 Eh
Thermal correction to Enthalpy 0.399534 Eh
Thermal correction to Gibbs Free Energy 0.329823 Eh
Sum of electronic and zero-point Energies -511.069576 Eh
Sum of electronic and thermal Energies -511.051133 Eh
Sum of electronic and thermal Enthalpies -511.050188 Eh
Sum of electronic and thermal Free Energies -511.119900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0587 0.0108 -0.0482 0.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5583 -87.7128 -85.8952 0.3851 0.1034 0.6360

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