GENERAL INFO

Title: 000066294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39544
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: -467.430925923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0602 0.0178 0.0002 0.0628

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8063 -70.4615 -77.9359 1.1161 -0.0004 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -467.430925030 Eh
Zero-point correction 0.263089 Eh
Thermal correction to Energy 0.277058 Eh
Thermal correction to Enthalpy 0.278002 Eh
Thermal correction to Gibbs Free Energy 0.222397 Eh
Sum of electronic and zero-point Energies -467.167836 Eh
Sum of electronic and thermal Energies -467.153867 Eh
Sum of electronic and thermal Enthalpies -467.152923 Eh
Sum of electronic and thermal Free Energies -467.208528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0601 0.0182 0.0002 0.0628

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7855 -70.4749 -77.9359 1.1029 -0.0004 -0.0004

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