GENERAL INFO

Title: 000063320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43797
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: -1655.26696718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0479 2.9796 2.2495 3.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1632 -149.3388 -172.5263 3.2257 -8.9451 7.4828

JOB |

Energies

Energy Value Units
SCF Done: -1655.26691603 Eh
Zero-point correction 0.330148 Eh
Thermal correction to Energy 0.354384 Eh
Thermal correction to Enthalpy 0.355328 Eh
Thermal correction to Gibbs Free Energy 0.273566 Eh
Sum of electronic and zero-point Energies -1654.936768 Eh
Sum of electronic and thermal Energies -1654.912532 Eh
Sum of electronic and thermal Enthalpies -1654.911588 Eh
Sum of electronic and thermal Free Energies -1654.993350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5754 3.5251 1.5062 3.8763

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2653 -148.4286 -176.5351 0.0989 -4.9624 4.0844

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