GENERAL INFO

Title: 000267285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H22Cl2N2O4
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: -2332.51258132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4014 4.7267 -0.0759 4.7443

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.2507 -177.9076 -210.4233 -2.9414 8.5142 0.4020

JOB |

Energies

Energy Value Units
SCF Done: -2332.51252811 Eh
Zero-point correction 0.423912 Eh
Thermal correction to Energy 0.454665 Eh
Thermal correction to Enthalpy 0.455609 Eh
Thermal correction to Gibbs Free Energy 0.359296 Eh
Sum of electronic and zero-point Energies -2332.088616 Eh
Sum of electronic and thermal Energies -2332.057863 Eh
Sum of electronic and thermal Enthalpies -2332.056919 Eh
Sum of electronic and thermal Free Energies -2332.153232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0847 -3.6030 -0.0991 4.7441

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4966 -188.6957 -216.4653 -11.3258 -3.5195 -2.5192

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