GENERAL INFO

Title: 000063950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 Cl 1 N 3 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: -1775.92172896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9120 -3.1598 -0.9446 3.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5702 -196.8052 -175.8896 10.1198 3.8676 -5.5712

JOB |

Energies

Energy Value Units
SCF Done: -1775.92169583 Eh
Zero-point correction 0.408545 Eh
Thermal correction to Energy 0.436971 Eh
Thermal correction to Enthalpy 0.437915 Eh
Thermal correction to Gibbs Free Energy 0.345081 Eh
Sum of electronic and zero-point Energies -1775.513151 Eh
Sum of electronic and thermal Energies -1775.484725 Eh
Sum of electronic and thermal Enthalpies -1775.483781 Eh
Sum of electronic and thermal Free Energies -1775.576615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2817 -2.7220 -1.6295 3.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6371 -188.9925 -179.4092 11.6648 7.5578 -8.2765

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