GENERAL INFO

Title: 000206194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8Cl2N2O
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: -1489.77901844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3811 -0.5843 0.7593 1.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3958 -94.7468 -103.0620 -14.6495 7.5011 -3.3763

JOB |

Energies

Energy Value Units
SCF Done: -1489.77898822 Eh
Zero-point correction 0.161732 Eh
Thermal correction to Energy 0.174293 Eh
Thermal correction to Enthalpy 0.175237 Eh
Thermal correction to Gibbs Free Energy 0.120680 Eh
Sum of electronic and zero-point Energies -1489.617256 Eh
Sum of electronic and thermal Energies -1489.604695 Eh
Sum of electronic and thermal Enthalpies -1489.603751 Eh
Sum of electronic and thermal Free Energies -1489.658308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3228 0.8823 0.5458 1.6811

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4883 -92.0128 -104.3319 -15.4478 -1.8500 0.2047

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