GENERAL INFO

Title: 000077523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 Cl 2
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: -1390.96780294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 0.0001 -0.0055 0.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7345 -102.8586 -101.0018 -17.2730 0.3197 0.0445

JOB |

Energies

Energy Value Units
SCF Done: -1390.96781060 Eh
Zero-point correction 0.336652 Eh
Thermal correction to Energy 0.355503 Eh
Thermal correction to Enthalpy 0.356447 Eh
Thermal correction to Gibbs Free Energy 0.285136 Eh
Sum of electronic and zero-point Energies -1390.631159 Eh
Sum of electronic and thermal Energies -1390.612308 Eh
Sum of electronic and thermal Enthalpies -1390.611363 Eh
Sum of electronic and thermal Free Energies -1390.682675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.0001 0.0055 0.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2425 -102.3513 -101.0008 16.1286 0.0174 0.0024

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