GENERAL INFO

Title: 000063611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 Cl 3 N 3 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: -2465.92469536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1309 4.0248 -3.0059 5.0251

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6067 -189.0476 -186.8749 -6.8542 -2.9883 1.6856

JOB |

Energies

Energy Value Units
SCF Done: -2465.92469448 Eh
Zero-point correction 0.327316 Eh
Thermal correction to Energy 0.352514 Eh
Thermal correction to Enthalpy 0.353458 Eh
Thermal correction to Gibbs Free Energy 0.268064 Eh
Sum of electronic and zero-point Energies -2465.597379 Eh
Sum of electronic and thermal Energies -2465.572180 Eh
Sum of electronic and thermal Enthalpies -2465.571236 Eh
Sum of electronic and thermal Free Energies -2465.656630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8011 -3.7199 3.2823 5.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5112 -182.7572 -186.3344 7.2632 0.4054 1.6586

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