GENERAL INFO

Title: 000137136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71235
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: -313.971407437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4844 0.0050 0.0034 0.4844

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0246 -52.4655 -53.6792 0.6263 0.2581 -1.6089

JOB |

Energies

Energy Value Units
SCF Done: -313.971420702 Eh
Zero-point correction 0.217318 Eh
Thermal correction to Energy 0.227910 Eh
Thermal correction to Enthalpy 0.228854 Eh
Thermal correction to Gibbs Free Energy 0.182289 Eh
Sum of electronic and zero-point Energies -313.754103 Eh
Sum of electronic and thermal Energies -313.743511 Eh
Sum of electronic and thermal Enthalpies -313.742566 Eh
Sum of electronic and thermal Free Energies -313.789132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4842 0.0065 0.0163 0.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1043 -52.3609 -53.7707 0.5675 -0.2930 1.5871

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