GENERAL INFO

Title: 000267478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16Cl2N2O2
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: -1988.31161449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2149 -2.5869 2.1347 4.6459

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4266 -158.3419 -166.9016 -2.3676 2.5191 2.0609

JOB |

Energies

Energy Value Units
SCF Done: -1988.31166471 Eh
Zero-point correction 0.315790 Eh
Thermal correction to Energy 0.340148 Eh
Thermal correction to Enthalpy 0.341093 Eh
Thermal correction to Gibbs Free Energy 0.257421 Eh
Sum of electronic and zero-point Energies -1987.995874 Eh
Sum of electronic and thermal Energies -1987.971516 Eh
Sum of electronic and thermal Enthalpies -1987.970572 Eh
Sum of electronic and thermal Free Energies -1988.054244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5580 -1.0669 2.7918 4.6467

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0338 -158.8567 -167.7764 -3.3348 4.7354 -0.2353

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