GENERAL INFO

Title: 000255525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10Cl2O3
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: -1608.02695104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6391 -2.3339 1.7490 2.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4904 -118.3266 -114.6301 0.7128 -3.9783 -2.4972

JOB |

Energies

Energy Value Units
SCF Done: -1608.02697594 Eh
Zero-point correction 0.190341 Eh
Thermal correction to Energy 0.207416 Eh
Thermal correction to Enthalpy 0.208360 Eh
Thermal correction to Gibbs Free Energy 0.141017 Eh
Sum of electronic and zero-point Energies -1607.836634 Eh
Sum of electronic and thermal Energies -1607.819560 Eh
Sum of electronic and thermal Enthalpies -1607.818616 Eh
Sum of electronic and thermal Free Energies -1607.885959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5853 -2.7130 -1.1018 2.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0714 -116.1569 -115.6444 -2.5970 -4.3110 3.5597

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