GENERAL INFO

Title: 000287244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10Cl2N2O2
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: -1642.23305812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5905 -2.1428 -2.6397 4.9448

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8421 -137.0822 -130.6982 -3.7055 -13.8854 2.4227

JOB |

Energies

Energy Value Units
SCF Done: -1642.23308358 Eh
Zero-point correction 0.195960 Eh
Thermal correction to Energy 0.213799 Eh
Thermal correction to Enthalpy 0.214743 Eh
Thermal correction to Gibbs Free Energy 0.146777 Eh
Sum of electronic and zero-point Energies -1642.037124 Eh
Sum of electronic and thermal Energies -1642.019284 Eh
Sum of electronic and thermal Enthalpies -1642.018340 Eh
Sum of electronic and thermal Free Energies -1642.086306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3040 1.7296 -4.0192 4.9451

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0500 -138.6914 -118.6687 -0.7557 15.8202 -1.2551

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