GENERAL INFO

Title: 000063919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 19 Cl 1 N 4 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: -1792.73997059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1859 2.8616 0.2052 5.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9446 -166.9958 -182.5995 -14.4555 4.6297 14.7092

JOB |

Energies

Energy Value Units
SCF Done: -1792.73993246 Eh
Zero-point correction 0.390308 Eh
Thermal correction to Energy 0.417635 Eh
Thermal correction to Enthalpy 0.418579 Eh
Thermal correction to Gibbs Free Energy 0.329655 Eh
Sum of electronic and zero-point Energies -1792.349625 Eh
Sum of electronic and thermal Energies -1792.322298 Eh
Sum of electronic and thermal Enthalpies -1792.321353 Eh
Sum of electronic and thermal Free Energies -1792.410278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9014 3.2002 0.5288 5.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9756 -159.3734 -189.0313 10.4046 8.6855 -8.3998

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