GENERAL INFO

Title: 000139628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74299
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: -312.756635864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3471 -0.1759 -0.0121 0.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6414 -50.6250 -51.2036 -1.1993 0.7102 -0.8104

JOB |

Energies

Energy Value Units
SCF Done: -312.756640365 Eh
Zero-point correction 0.194475 Eh
Thermal correction to Energy 0.205004 Eh
Thermal correction to Enthalpy 0.205948 Eh
Thermal correction to Gibbs Free Energy 0.157676 Eh
Sum of electronic and zero-point Energies -312.562166 Eh
Sum of electronic and thermal Energies -312.551637 Eh
Sum of electronic and thermal Enthalpies -312.550692 Eh
Sum of electronic and thermal Free Energies -312.598964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3441 0.1816 0.0132 0.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6812 -50.9844 -50.8763 -1.0708 -0.9404 0.8551

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