GENERAL INFO

Title: 000142497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18
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: -467.346748550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4474 0.0000 0.0000 0.4474

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4724 -73.4040 -74.7778 0.0000 0.0001 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -467.346748553 Eh
Zero-point correction 0.268296 Eh
Thermal correction to Energy 0.277915 Eh
Thermal correction to Enthalpy 0.278860 Eh
Thermal correction to Gibbs Free Energy 0.234541 Eh
Sum of electronic and zero-point Energies -467.078453 Eh
Sum of electronic and thermal Energies -467.068833 Eh
Sum of electronic and thermal Enthalpies -467.067889 Eh
Sum of electronic and thermal Free Energies -467.112208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4474 0.0000 0.0000 0.4474

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4829 -73.4040 -74.7778 0.0001 0.0001 -0.0009

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