GENERAL INFO

Title: 000136546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69515
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: -468.613138444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0608 0.0000 0.0000 0.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5701 -76.1319 -75.2336 0.0001 0.0000 -0.3466

JOB |

Energies

Energy Value Units
SCF Done: -468.613145289 Eh
Zero-point correction 0.294375 Eh
Thermal correction to Energy 0.304413 Eh
Thermal correction to Enthalpy 0.305357 Eh
Thermal correction to Gibbs Free Energy 0.259932 Eh
Sum of electronic and zero-point Energies -468.318771 Eh
Sum of electronic and thermal Energies -468.308733 Eh
Sum of electronic and thermal Enthalpies -468.307788 Eh
Sum of electronic and thermal Free Energies -468.353214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0608 0.0000 0.0000 0.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5721 -76.1304 -75.2350 0.0000 0.0000 0.3486

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