GENERAL INFO

Title: 000063515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 17 Cl 1 N 2 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: -1605.10538614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9769 0.1410 2.7555 3.3942

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2676 -166.8175 -161.3068 14.5152 3.4584 -4.5479

JOB |

Energies

Energy Value Units
SCF Done: -1605.10536402 Eh
Zero-point correction 0.338274 Eh
Thermal correction to Energy 0.361983 Eh
Thermal correction to Enthalpy 0.362927 Eh
Thermal correction to Gibbs Free Energy 0.281974 Eh
Sum of electronic and zero-point Energies -1604.767090 Eh
Sum of electronic and thermal Energies -1604.743381 Eh
Sum of electronic and thermal Enthalpies -1604.742437 Eh
Sum of electronic and thermal Free Energies -1604.823390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0100 0.2288 2.7244 3.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7204 -161.0645 -161.3295 14.3150 -5.1498 3.5891

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