GENERAL INFO

Title: 000270514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16Cl3NO3
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: -2506.75377618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2077 -4.6959 -0.7588 7.0531

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1532 -171.5557 -198.2124 -11.0824 -5.0052 -3.3628

JOB |

Energies

Energy Value Units
SCF Done: -2506.75370868 Eh
Zero-point correction 0.321362 Eh
Thermal correction to Energy 0.347467 Eh
Thermal correction to Enthalpy 0.348412 Eh
Thermal correction to Gibbs Free Energy 0.260306 Eh
Sum of electronic and zero-point Energies -2506.432347 Eh
Sum of electronic and thermal Energies -2506.406241 Eh
Sum of electronic and thermal Enthalpies -2506.405297 Eh
Sum of electronic and thermal Free Energies -2506.493403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4970 -3.6604 2.4758 7.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4033 -186.8409 -180.3375 -6.3783 1.0994 -14.6400

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