GENERAL INFO

Title: 000028030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16
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: -313.998967142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0368 -0.0201 0.0675 0.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1738 -52.7496 -52.1380 -0.2470 -0.0231 0.2753

JOB |

Energies

Energy Value Units
SCF Done: -313.998977176 Eh
Zero-point correction 0.220953 Eh
Thermal correction to Energy 0.230272 Eh
Thermal correction to Enthalpy 0.231216 Eh
Thermal correction to Gibbs Free Energy 0.187323 Eh
Sum of electronic and zero-point Energies -313.778024 Eh
Sum of electronic and thermal Energies -313.768705 Eh
Sum of electronic and thermal Enthalpies -313.767761 Eh
Sum of electronic and thermal Free Energies -313.811654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0363 -0.0179 -0.0683 0.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1792 -52.7287 -52.1471 0.2361 -0.0051 -0.2905

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