GENERAL INFO

Title: 000020082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15088
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: -313.996032484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0784 -0.0020 0.0738 0.1077

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1895 -52.4191 -52.0369 -0.0399 0.2742 0.0391

JOB |

Energies

Energy Value Units
SCF Done: -313.996026012 Eh
Zero-point correction 0.222602 Eh
Thermal correction to Energy 0.231249 Eh
Thermal correction to Enthalpy 0.232193 Eh
Thermal correction to Gibbs Free Energy 0.189961 Eh
Sum of electronic and zero-point Energies -313.773424 Eh
Sum of electronic and thermal Energies -313.764777 Eh
Sum of electronic and thermal Enthalpies -313.763833 Eh
Sum of electronic and thermal Free Energies -313.806065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0788 -0.0018 -0.0733 0.1077

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1900 -52.4190 -52.0325 0.0376 0.2656 -0.0371

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