GENERAL INFO

Title: 000077891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 12 Cl 1 N 3 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: -1618.78825262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2824 -2.5889 0.0719 2.8900

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7702 -159.3809 -171.4788 -13.4943 0.3687 -0.4115

JOB |

Energies

Energy Value Units
SCF Done: -1618.78822691 Eh
Zero-point correction 0.285748 Eh
Thermal correction to Energy 0.306545 Eh
Thermal correction to Enthalpy 0.307489 Eh
Thermal correction to Gibbs Free Energy 0.234303 Eh
Sum of electronic and zero-point Energies -1618.502479 Eh
Sum of electronic and thermal Energies -1618.481682 Eh
Sum of electronic and thermal Enthalpies -1618.480738 Eh
Sum of electronic and thermal Free Energies -1618.553924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0694 2.6849 0.0005 2.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9744 -157.6745 -171.4944 -13.7108 -0.0194 0.0444

Report data Creative Commons License
This HTML file Creative Commons License