GENERAL INFO

Title: 000135637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 Cl 2 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: -2003.13613152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0006 -2.5107 0.0090 3.9125

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6472 -205.7146 -154.1267 -2.1676 0.8276 0.7980

JOB |

Energies

Energy Value Units
SCF Done: -2003.13623162 Eh
Zero-point correction 0.279578 Eh
Thermal correction to Energy 0.304054 Eh
Thermal correction to Enthalpy 0.304998 Eh
Thermal correction to Gibbs Free Energy 0.221824 Eh
Sum of electronic and zero-point Energies -2002.856653 Eh
Sum of electronic and thermal Energies -2002.832178 Eh
Sum of electronic and thermal Enthalpies -2002.831234 Eh
Sum of electronic and thermal Free Energies -2002.914407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7381 2.7812 0.2747 3.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.2526 -205.8705 -155.3292 -2.7630 0.4730 -7.9438

Report data Creative Commons License
This HTML file Creative Commons License