GENERAL INFO

Title: 000028472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23031
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: -511.449079067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -0.0094 0.0007 0.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6228 -87.3780 -87.7899 0.4586 0.4347 0.0206

JOB |

Energies

Energy Value Units
SCF Done: -511.449046467 Eh
Zero-point correction 0.379779 Eh
Thermal correction to Energy 0.398012 Eh
Thermal correction to Enthalpy 0.398956 Eh
Thermal correction to Gibbs Free Energy 0.332356 Eh
Sum of electronic and zero-point Energies -511.069268 Eh
Sum of electronic and thermal Energies -511.051034 Eh
Sum of electronic and thermal Enthalpies -511.050090 Eh
Sum of electronic and thermal Free Energies -511.116691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 -0.0092 0.0006 0.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6564 -87.3454 -87.7894 0.4468 0.4361 0.0386

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