GENERAL INFO

Title: 000008126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5530
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: -313.977613881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0212 -0.0810 0.0190 0.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7338 -53.7909 -50.6939 -0.8896 0.7607 0.4556

JOB |

Energies

Energy Value Units
SCF Done: -313.977602757 Eh
Zero-point correction 0.217651 Eh
Thermal correction to Energy 0.228680 Eh
Thermal correction to Enthalpy 0.229624 Eh
Thermal correction to Gibbs Free Energy 0.180330 Eh
Sum of electronic and zero-point Energies -313.759952 Eh
Sum of electronic and thermal Energies -313.748923 Eh
Sum of electronic and thermal Enthalpies -313.747979 Eh
Sum of electronic and thermal Free Energies -313.797273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0205 -0.0761 -0.0341 0.0858

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7240 -53.5191 -50.9811 0.7183 0.9117 -1.0129

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