GENERAL INFO

Title: 000138891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71714
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: -313.961382632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1280 0.0555 -0.0315 0.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4982 -53.8889 -51.0896 -0.1071 -0.6893 -0.4038

JOB |

Energies

Energy Value Units
SCF Done: -313.961411259 Eh
Zero-point correction 0.218718 Eh
Thermal correction to Energy 0.228770 Eh
Thermal correction to Enthalpy 0.229715 Eh
Thermal correction to Gibbs Free Energy 0.184143 Eh
Sum of electronic and zero-point Energies -313.742693 Eh
Sum of electronic and thermal Energies -313.732641 Eh
Sum of electronic and thermal Enthalpies -313.731697 Eh
Sum of electronic and thermal Free Energies -313.777268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1292 0.0530 -0.0308 0.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5107 -53.8789 -51.0983 -0.1135 -0.7033 -0.4102

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