GENERAL INFO

Title: 000006908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3264
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: -467.427189424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3062 -69.3100 -76.9974 -0.0011 0.0003 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -467.427197724 Eh
Zero-point correction 0.261906 Eh
Thermal correction to Energy 0.275906 Eh
Thermal correction to Enthalpy 0.276850 Eh
Thermal correction to Gibbs Free Energy 0.220894 Eh
Sum of electronic and zero-point Energies -467.165292 Eh
Sum of electronic and thermal Energies -467.151292 Eh
Sum of electronic and thermal Enthalpies -467.150347 Eh
Sum of electronic and thermal Free Energies -467.206304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3093 -69.3067 -76.9976 -0.0001 0.0004 -0.0001

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