GENERAL INFO

Title: 000022800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -1309.09014864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.7475 -0.0001 3.7475

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1744 -82.9284 -82.4315 0.0003 21.5824 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1309.09010920 Eh
Zero-point correction 0.228663 Eh
Thermal correction to Energy 0.242951 Eh
Thermal correction to Enthalpy 0.243896 Eh
Thermal correction to Gibbs Free Energy 0.183473 Eh
Sum of electronic and zero-point Energies -1308.861446 Eh
Sum of electronic and thermal Energies -1308.847158 Eh
Sum of electronic and thermal Enthalpies -1308.846214 Eh
Sum of electronic and thermal Free Energies -1308.906636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.7474 0.0002 3.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3976 -82.0496 -79.2064 -0.0008 20.6680 -0.0001

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