GENERAL INFO

Title: 000138513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72050
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: -312.743765548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1165 -0.6611 0.0707 0.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0715 -49.9462 -51.4996 -0.0897 -1.7441 0.9641

JOB |

Energies

Energy Value Units
SCF Done: -312.743749441 Eh
Zero-point correction 0.196295 Eh
Thermal correction to Energy 0.205855 Eh
Thermal correction to Enthalpy 0.206799 Eh
Thermal correction to Gibbs Free Energy 0.160519 Eh
Sum of electronic and zero-point Energies -312.547454 Eh
Sum of electronic and thermal Energies -312.537895 Eh
Sum of electronic and thermal Enthalpies -312.536950 Eh
Sum of electronic and thermal Free Energies -312.583230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0998 -0.6632 0.0771 0.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2040 -49.9975 -51.3839 -0.1325 -1.7692 0.9322

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