GENERAL INFO

Title: 000063666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 17 Cl 2 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: -2153.89348498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5097 -2.0008 -1.2649 2.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2165 -194.8578 -192.6190 8.7987 12.5288 0.9775

JOB |

Energies

Energy Value Units
SCF Done: -2153.89341659 Eh
Zero-point correction 0.348584 Eh
Thermal correction to Energy 0.375486 Eh
Thermal correction to Enthalpy 0.376430 Eh
Thermal correction to Gibbs Free Energy 0.287754 Eh
Sum of electronic and zero-point Energies -2153.544832 Eh
Sum of electronic and thermal Energies -2153.517930 Eh
Sum of electronic and thermal Enthalpies -2153.516986 Eh
Sum of electronic and thermal Free Energies -2153.605663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0107 -1.9845 0.9531 2.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6306 -167.6476 -194.3075 -20.6229 6.4196 -6.1228

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