GENERAL INFO

Title: 000269831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H12Cl2N4O4
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: -2283.68330663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0004 3.7138 3.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.0688 -194.7927 -199.3303 49.0511 0.0002 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -2283.68330364 Eh
Zero-point correction 0.297905 Eh
Thermal correction to Energy 0.324284 Eh
Thermal correction to Enthalpy 0.325228 Eh
Thermal correction to Gibbs Free Energy 0.235415 Eh
Sum of electronic and zero-point Energies -2283.385398 Eh
Sum of electronic and thermal Energies -2283.359020 Eh
Sum of electronic and thermal Enthalpies -2283.358076 Eh
Sum of electronic and thermal Free Energies -2283.447889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0005 3.7140 3.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.5835 -193.2770 -199.3042 48.4324 -0.0030 -0.0017

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