GENERAL INFO

Title: 000255489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10Cl2O2
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: -1532.87632600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7744 -2.2963 3.4313 5.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9586 -110.2782 -106.5848 -9.3426 13.8274 2.0663

JOB |

Energies

Energy Value Units
SCF Done: -1532.87633413 Eh
Zero-point correction 0.188638 Eh
Thermal correction to Energy 0.203381 Eh
Thermal correction to Enthalpy 0.204325 Eh
Thermal correction to Gibbs Free Energy 0.145131 Eh
Sum of electronic and zero-point Energies -1532.687696 Eh
Sum of electronic and thermal Energies -1532.672954 Eh
Sum of electronic and thermal Enthalpies -1532.672009 Eh
Sum of electronic and thermal Free Energies -1532.731203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4111 4.4326 -0.0629 5.5935

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5930 -107.5429 -107.2208 19.1030 0.8318 -1.7670

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