GENERAL INFO

Title: 000141867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 Cl 1
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: -930.382105992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3739 -0.7536 -1.5026 2.9088

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7587 -89.5216 -90.1159 4.8271 5.0758 -2.6288

JOB |

Energies

Energy Value Units
SCF Done: -930.381967349 Eh
Zero-point correction 0.326984 Eh
Thermal correction to Energy 0.341369 Eh
Thermal correction to Enthalpy 0.342313 Eh
Thermal correction to Gibbs Free Energy 0.286246 Eh
Sum of electronic and zero-point Energies -930.054984 Eh
Sum of electronic and thermal Energies -930.040598 Eh
Sum of electronic and thermal Enthalpies -930.039654 Eh
Sum of electronic and thermal Free Energies -930.095721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5365 0.4325 1.3553 2.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1098 -88.3721 -89.3182 -3.0484 -4.1871 -1.5943

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