GENERAL INFO

Title: 000040927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 Cl 1 N 1 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: -1511.77032300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4116 3.3316 0.5060 3.3948

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4086 -132.6836 -154.3839 -2.6805 -6.3451 4.2199

JOB |

Energies

Energy Value Units
SCF Done: -1511.77030307 Eh
Zero-point correction 0.318430 Eh
Thermal correction to Energy 0.340048 Eh
Thermal correction to Enthalpy 0.340992 Eh
Thermal correction to Gibbs Free Energy 0.265008 Eh
Sum of electronic and zero-point Energies -1511.451873 Eh
Sum of electronic and thermal Energies -1511.430255 Eh
Sum of electronic and thermal Enthalpies -1511.429311 Eh
Sum of electronic and thermal Free Energies -1511.505295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3894 3.3590 -0.3046 3.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1044 -132.6082 -152.6418 2.2182 -5.4303 -3.9064

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