GENERAL INFO

Title: 000013885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22
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: -469.824178432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1142 0.0000 0.0000 0.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9384 -78.0351 -76.1240 0.0000 0.0000 -0.5940

JOB |

Energies

Energy Value Units
SCF Done: -469.824168748 Eh
Zero-point correction 0.313154 Eh
Thermal correction to Energy 0.325401 Eh
Thermal correction to Enthalpy 0.326345 Eh
Thermal correction to Gibbs Free Energy 0.276142 Eh
Sum of electronic and zero-point Energies -469.511014 Eh
Sum of electronic and thermal Energies -469.498768 Eh
Sum of electronic and thermal Enthalpies -469.497823 Eh
Sum of electronic and thermal Free Energies -469.548027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1142 0.0000 0.0000 0.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9300 -78.0479 -76.1115 0.0000 0.0000 -0.5736

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