GENERAL INFO

Title: 000112466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88058
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: -511.447828255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0056 0.0824 0.0527 0.0979

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8594 -87.0347 -87.0946 0.1045 -0.5921 -0.2021

JOB |

Energies

Energy Value Units
SCF Done: -511.447826577 Eh
Zero-point correction 0.379861 Eh
Thermal correction to Energy 0.398128 Eh
Thermal correction to Enthalpy 0.399072 Eh
Thermal correction to Gibbs Free Energy 0.332356 Eh
Sum of electronic and zero-point Energies -511.067966 Eh
Sum of electronic and thermal Energies -511.049699 Eh
Sum of electronic and thermal Enthalpies -511.048755 Eh
Sum of electronic and thermal Free Energies -511.115471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0065 -0.0840 -0.0499 0.0979

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8675 -87.0431 -87.0722 -0.0921 0.5830 -0.1992

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