GENERAL INFO

Title: 000046296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 Cl 1 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: -1586.35190223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3956 -1.1472 -0.9659 3.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7130 -156.3775 -168.4585 11.7571 -0.3497 9.2817

JOB |

Energies

Energy Value Units
SCF Done: -1586.35191432 Eh
Zero-point correction 0.374658 Eh
Thermal correction to Energy 0.398596 Eh
Thermal correction to Enthalpy 0.399541 Eh
Thermal correction to Gibbs Free Energy 0.318013 Eh
Sum of electronic and zero-point Energies -1585.977256 Eh
Sum of electronic and thermal Energies -1585.953318 Eh
Sum of electronic and thermal Enthalpies -1585.952374 Eh
Sum of electronic and thermal Free Energies -1586.033901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4212 -1.0974 0.9326 3.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2014 -159.8652 -164.2861 -11.7484 2.0705 -10.0585

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