GENERAL INFO

Title: 000007869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5766
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: -313.977398059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3150 0.2132 -0.0004 0.3804

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6121 -51.8909 -54.0311 -0.4258 0.0019 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -313.977392599 Eh
Zero-point correction 0.216509 Eh
Thermal correction to Energy 0.227505 Eh
Thermal correction to Enthalpy 0.228449 Eh
Thermal correction to Gibbs Free Energy 0.181256 Eh
Sum of electronic and zero-point Energies -313.760884 Eh
Sum of electronic and thermal Energies -313.749888 Eh
Sum of electronic and thermal Enthalpies -313.748944 Eh
Sum of electronic and thermal Free Energies -313.796136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3217 0.2031 -0.0004 0.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5691 -51.9329 -54.0311 -0.3775 0.0007 -0.0005

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