GENERAL INFO

Title: 000011233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18
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: -315.194689608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0189 0.0074 0.0687 0.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6073 -54.3820 -54.5717 0.2137 0.0346 0.2772

JOB |

Energies

Energy Value Units
SCF Done: -315.194681857 Eh
Zero-point correction 0.240550 Eh
Thermal correction to Energy 0.251714 Eh
Thermal correction to Enthalpy 0.252658 Eh
Thermal correction to Gibbs Free Energy 0.204845 Eh
Sum of electronic and zero-point Energies -314.954132 Eh
Sum of electronic and thermal Energies -314.942968 Eh
Sum of electronic and thermal Enthalpies -314.942024 Eh
Sum of electronic and thermal Free Energies -314.989837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0186 0.0069 -0.0684 0.0713

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6338 -54.3663 -54.5592 -0.1969 0.0209 -0.2832

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