GENERAL INFO

Title: 000029524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22349
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: -467.415433526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3966 -0.0032 0.0495 0.3997

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8934 -74.1735 -74.8406 1.2084 1.5738 -3.5953

JOB |

Energies

Energy Value Units
SCF Done: -467.415427032 Eh
Zero-point correction 0.264356 Eh
Thermal correction to Energy 0.277247 Eh
Thermal correction to Enthalpy 0.278191 Eh
Thermal correction to Gibbs Free Energy 0.225693 Eh
Sum of electronic and zero-point Energies -467.151071 Eh
Sum of electronic and thermal Energies -467.138180 Eh
Sum of electronic and thermal Enthalpies -467.137236 Eh
Sum of electronic and thermal Free Energies -467.189734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3966 0.0202 -0.0471 0.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9533 -73.3829 -75.7034 -0.9572 -1.5879 -3.4653

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