GENERAL INFO

Title: 000239098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20
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: -468.585573164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5885 0.1722 -0.0384 0.6144

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0799 -72.3838 -77.8290 0.5893 -1.6671 0.4988

JOB |

Energies

Energy Value Units
SCF Done: -468.585537214 Eh
Zero-point correction 0.286746 Eh
Thermal correction to Energy 0.300708 Eh
Thermal correction to Enthalpy 0.301652 Eh
Thermal correction to Gibbs Free Energy 0.245412 Eh
Sum of electronic and zero-point Energies -468.298791 Eh
Sum of electronic and thermal Energies -468.284829 Eh
Sum of electronic and thermal Enthalpies -468.283885 Eh
Sum of electronic and thermal Free Energies -468.340125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5933 0.1428 -0.0685 0.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1433 -72.3900 -77.8304 0.3564 -1.7636 -0.4250

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