GENERAL INFO

Title: 000145005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16
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: -466.086001073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0677 0.0000 0.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5996 -75.8103 -68.3636 -0.0002 -3.0897 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -466.085990476 Eh
Zero-point correction 0.238033 Eh
Thermal correction to Energy 0.251440 Eh
Thermal correction to Enthalpy 0.252384 Eh
Thermal correction to Gibbs Free Energy 0.197620 Eh
Sum of electronic and zero-point Energies -465.847958 Eh
Sum of electronic and thermal Energies -465.834551 Eh
Sum of electronic and thermal Enthalpies -465.833607 Eh
Sum of electronic and thermal Free Energies -465.888371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0676 0.0000 0.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2488 -75.8107 -68.7141 -0.0002 3.4583 0.0000

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