GENERAL INFO

Title: 000050532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 Cl 2 N 3 O 1
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: -2086.18767512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5443 -2.6383 0.5612 3.7080

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.5484 -190.7834 -189.7550 -35.7537 -11.7323 -2.4825

JOB |

Energies

Energy Value Units
SCF Done: -2086.18762222 Eh
Zero-point correction 0.412169 Eh
Thermal correction to Energy 0.440943 Eh
Thermal correction to Enthalpy 0.441887 Eh
Thermal correction to Gibbs Free Energy 0.345816 Eh
Sum of electronic and zero-point Energies -2085.775453 Eh
Sum of electronic and thermal Energies -2085.746679 Eh
Sum of electronic and thermal Enthalpies -2085.745735 Eh
Sum of electronic and thermal Free Energies -2085.841807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6482 -0.3788 -0.5396 3.7073

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.6190 -158.2766 -189.6160 3.4105 -10.7310 -6.3784

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