GENERAL INFO

Title: 000288696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183930
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: -468.593008182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4677 -0.3323 -0.0516 0.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0748 -72.9879 -77.9714 -1.1421 -1.2563 -0.7535

JOB |

Energies

Energy Value Units
SCF Done: -468.593021627 Eh
Zero-point correction 0.285269 Eh
Thermal correction to Energy 0.299319 Eh
Thermal correction to Enthalpy 0.300263 Eh
Thermal correction to Gibbs Free Energy 0.245148 Eh
Sum of electronic and zero-point Energies -468.307753 Eh
Sum of electronic and thermal Energies -468.293703 Eh
Sum of electronic and thermal Enthalpies -468.292759 Eh
Sum of electronic and thermal Free Energies -468.347874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4897 0.2905 -0.0827 0.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9661 -73.0774 -78.0295 -1.0261 1.3613 0.4530

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