GENERAL INFO

Title: 000077059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48302
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: -312.775193245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4856 0.1875 0.1653 0.5462

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0247 -52.1778 -48.6227 1.0143 -0.2865 0.1895

JOB |

Energies

Energy Value Units
SCF Done: -312.775190408 Eh
Zero-point correction 0.197957 Eh
Thermal correction to Energy 0.206015 Eh
Thermal correction to Enthalpy 0.206959 Eh
Thermal correction to Gibbs Free Energy 0.164806 Eh
Sum of electronic and zero-point Energies -312.577233 Eh
Sum of electronic and thermal Energies -312.569176 Eh
Sum of electronic and thermal Enthalpies -312.568232 Eh
Sum of electronic and thermal Free Energies -312.610384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4866 -0.1855 0.1645 0.5461

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0600 -52.1793 -48.6129 1.0165 0.2539 -0.1540

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