GENERAL INFO

Title: 000133021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 Cl 1 N 1 O 2
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: -1553.40428792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4149 -0.6793 -0.3679 4.4820

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4245 -155.9257 -158.1269 -0.6950 6.8814 -5.4755

JOB |

Energies

Energy Value Units
SCF Done: -1553.40433129 Eh
Zero-point correction 0.389388 Eh
Thermal correction to Energy 0.414078 Eh
Thermal correction to Enthalpy 0.415023 Eh
Thermal correction to Gibbs Free Energy 0.333573 Eh
Sum of electronic and zero-point Energies -1553.014943 Eh
Sum of electronic and thermal Energies -1552.990253 Eh
Sum of electronic and thermal Enthalpies -1552.989309 Eh
Sum of electronic and thermal Free Energies -1553.070758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4404 -0.5580 -0.2400 4.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5003 -155.1219 -159.6231 -1.6416 7.3726 -5.3301

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