GENERAL INFO

Title: 000132479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 Cl 1 N 5 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: -1772.15390500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8468 -7.4877 7.1102 11.4067

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1635 -182.3032 -196.4035 -10.5731 -4.8147 7.2396

JOB |

Energies

Energy Value Units
SCF Done: -1772.15379368 Eh
Zero-point correction 0.412683 Eh
Thermal correction to Energy 0.440550 Eh
Thermal correction to Enthalpy 0.441494 Eh
Thermal correction to Gibbs Free Energy 0.346297 Eh
Sum of electronic and zero-point Energies -1771.741111 Eh
Sum of electronic and thermal Energies -1771.713244 Eh
Sum of electronic and thermal Enthalpies -1771.712299 Eh
Sum of electronic and thermal Free Energies -1771.807497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8553 5.6733 -8.6219 11.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6009 -179.2812 -197.4505 10.5997 -0.5432 1.6649

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