GENERAL INFO

Title: 000100956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 Cl 2 O 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: -1464.91374927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3190 1.3463 1.4889 3.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9517 -111.9523 -108.5046 5.1118 5.7511 -0.6801

JOB |

Energies

Energy Value Units
SCF Done: -1464.91373299 Eh
Zero-point correction 0.316138 Eh
Thermal correction to Energy 0.334965 Eh
Thermal correction to Enthalpy 0.335909 Eh
Thermal correction to Gibbs Free Energy 0.265148 Eh
Sum of electronic and zero-point Energies -1464.597595 Eh
Sum of electronic and thermal Energies -1464.578768 Eh
Sum of electronic and thermal Enthalpies -1464.577824 Eh
Sum of electronic and thermal Free Energies -1464.648585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2926 -1.3038 -1.5825 3.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2692 -111.8885 -108.9781 -4.0098 -5.5171 -0.9055

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