GENERAL INFO

Title: 000207056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 Cl 2 N 2 O 3
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: -2102.80585994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1795 4.4978 -2.9290 6.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.9055 -170.3281 -184.0497 30.7859 -6.0215 -10.8413

JOB |

Energies

Energy Value Units
SCF Done: -2102.80589488 Eh
Zero-point correction 0.349840 Eh
Thermal correction to Energy 0.375762 Eh
Thermal correction to Enthalpy 0.376706 Eh
Thermal correction to Gibbs Free Energy 0.292148 Eh
Sum of electronic and zero-point Energies -2102.456055 Eh
Sum of electronic and thermal Energies -2102.430133 Eh
Sum of electronic and thermal Enthalpies -2102.429189 Eh
Sum of electronic and thermal Free Energies -2102.513747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0887 5.3595 0.9098 6.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.6238 -158.9001 -189.0836 -31.1415 0.5630 0.3972

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