GENERAL INFO

Title: 000128184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 2 N 2 O 3
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: -1641.22056989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1125 3.5655 -2.4846 4.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8436 -110.3288 -109.7906 11.7255 11.0877 -1.1265

JOB |

Energies

Energy Value Units
SCF Done: -1641.22055306 Eh
Zero-point correction 0.191550 Eh
Thermal correction to Energy 0.208190 Eh
Thermal correction to Enthalpy 0.209134 Eh
Thermal correction to Gibbs Free Energy 0.142138 Eh
Sum of electronic and zero-point Energies -1641.029003 Eh
Sum of electronic and thermal Energies -1641.012363 Eh
Sum of electronic and thermal Enthalpies -1641.011419 Eh
Sum of electronic and thermal Free Energies -1641.078415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8278 3.7617 -2.3004 4.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5806 -110.6272 -109.9886 16.8811 10.4769 -2.6850

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