GENERAL INFO

Title: 000084849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14
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: -312.739813653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1431 -0.1900 0.0017 0.2378

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6361 -51.6870 -50.7944 1.9054 0.0728 0.0157

JOB |

Energies

Energy Value Units
SCF Done: -312.739822395 Eh
Zero-point correction 0.195202 Eh
Thermal correction to Energy 0.206112 Eh
Thermal correction to Enthalpy 0.207056 Eh
Thermal correction to Gibbs Free Energy 0.156776 Eh
Sum of electronic and zero-point Energies -312.544620 Eh
Sum of electronic and thermal Energies -312.533710 Eh
Sum of electronic and thermal Enthalpies -312.532766 Eh
Sum of electronic and thermal Free Energies -312.583046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1408 0.1916 0.0011 0.2378

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6170 -51.7615 -50.7942 1.8501 -0.0841 -0.0125

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