GENERAL INFO

Title: 000179122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1382.78052949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8106 1.5595 1.4088 5.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4351 -91.3430 -90.5634 -0.3632 4.7040 0.4900

JOB |

Energies

Energy Value Units
SCF Done: -1382.78050516 Eh
Zero-point correction 0.193369 Eh
Thermal correction to Energy 0.207036 Eh
Thermal correction to Enthalpy 0.207980 Eh
Thermal correction to Gibbs Free Energy 0.152806 Eh
Sum of electronic and zero-point Energies -1382.587136 Eh
Sum of electronic and thermal Energies -1382.573470 Eh
Sum of electronic and thermal Enthalpies -1382.572525 Eh
Sum of electronic and thermal Free Energies -1382.627699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9487 0.7078 -1.6031 5.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5090 -91.1122 -91.3637 2.1919 4.4004 -1.9185

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