GENERAL INFO

Title: 000212746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H13Cl3N2O3
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: -2559.73665976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4579 -5.3473 3.2766 6.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8922 -212.2135 -193.8063 -1.4210 4.0478 18.0193

JOB |

Energies

Energy Value Units
SCF Done: -2559.73666703 Eh
Zero-point correction 0.295404 Eh
Thermal correction to Energy 0.321002 Eh
Thermal correction to Enthalpy 0.321946 Eh
Thermal correction to Gibbs Free Energy 0.236976 Eh
Sum of electronic and zero-point Energies -2559.441263 Eh
Sum of electronic and thermal Energies -2559.415665 Eh
Sum of electronic and thermal Enthalpies -2559.414721 Eh
Sum of electronic and thermal Free Energies -2559.499691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4396 -5.7230 2.5685 6.2883

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2636 -219.5744 -187.6544 -0.4828 3.9566 15.2497

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