GENERAL INFO

Title: 000224197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12Cl2O
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: -1382.81902480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7063 4.7697 2.3363 5.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7761 -90.2437 -93.0691 10.0410 6.0677 -6.8660

JOB |

Energies

Energy Value Units
SCF Done: -1382.81904184 Eh
Zero-point correction 0.195142 Eh
Thermal correction to Energy 0.209135 Eh
Thermal correction to Enthalpy 0.210080 Eh
Thermal correction to Gibbs Free Energy 0.150752 Eh
Sum of electronic and zero-point Energies -1382.623900 Eh
Sum of electronic and thermal Energies -1382.609906 Eh
Sum of electronic and thermal Enthalpies -1382.608962 Eh
Sum of electronic and thermal Free Energies -1382.668290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5616 -4.8548 2.2605 5.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1697 -88.4884 -90.7451 7.6994 -5.0981 4.1755

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