GENERAL INFO

Title: 000016270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10860
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: -313.999394884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0274 0.0155 0.0883 0.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6555 -52.8350 -51.3943 -0.0962 -0.2348 -0.2044

JOB |

Energies

Energy Value Units
SCF Done: -313.999389883 Eh
Zero-point correction 0.221303 Eh
Thermal correction to Energy 0.229899 Eh
Thermal correction to Enthalpy 0.230844 Eh
Thermal correction to Gibbs Free Energy 0.187664 Eh
Sum of electronic and zero-point Energies -313.778087 Eh
Sum of electronic and thermal Energies -313.769490 Eh
Sum of electronic and thermal Enthalpies -313.768546 Eh
Sum of electronic and thermal Free Energies -313.811725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0278 0.0163 -0.0880 0.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6552 -52.8384 -51.3873 0.0931 -0.2237 0.1871

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