GENERAL INFO

Title: 000136110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20
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: -468.588511143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5170 -75.7692 -75.2758 -0.0015 -1.1659 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -468.588505494 Eh
Zero-point correction 0.294488 Eh
Thermal correction to Energy 0.305017 Eh
Thermal correction to Enthalpy 0.305961 Eh
Thermal correction to Gibbs Free Energy 0.258598 Eh
Sum of electronic and zero-point Energies -468.294017 Eh
Sum of electronic and thermal Energies -468.283489 Eh
Sum of electronic and thermal Enthalpies -468.282544 Eh
Sum of electronic and thermal Free Energies -468.329907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5738 -75.7685 -75.2199 0.0014 -1.1829 -0.0006

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