GENERAL INFO

Title: 000122984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -1718.49152556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3754 -0.1373 0.1567 6.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5066 -135.9887 -122.5432 0.5733 0.4173 -0.7948

JOB |

Energies

Energy Value Units
SCF Done: -1718.49151782 Eh
Zero-point correction 0.226433 Eh
Thermal correction to Energy 0.244451 Eh
Thermal correction to Enthalpy 0.245395 Eh
Thermal correction to Gibbs Free Energy 0.176629 Eh
Sum of electronic and zero-point Energies -1718.265085 Eh
Sum of electronic and thermal Energies -1718.247067 Eh
Sum of electronic and thermal Enthalpies -1718.246123 Eh
Sum of electronic and thermal Free Energies -1718.314889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3758 0.0178 0.2015 6.3791

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1134 -136.0009 -122.5168 -0.9477 0.0823 -0.6514

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