GENERAL INFO

Title: 000063185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 Cl 1 N 5 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: -1655.26503042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3062 2.1497 1.7820 2.8090

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7671 -156.3869 -176.2954 10.5146 -7.1345 -0.0132

JOB |

Energies

Energy Value Units
SCF Done: -1655.26498086 Eh
Zero-point correction 0.330261 Eh
Thermal correction to Energy 0.354529 Eh
Thermal correction to Enthalpy 0.355473 Eh
Thermal correction to Gibbs Free Energy 0.273116 Eh
Sum of electronic and zero-point Energies -1654.934719 Eh
Sum of electronic and thermal Energies -1654.910452 Eh
Sum of electronic and thermal Enthalpies -1654.909508 Eh
Sum of electronic and thermal Free Energies -1654.991865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1525 2.0759 1.8863 2.8091

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2402 -156.9161 -174.9704 11.2708 -9.3610 -0.4176

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