GENERAL INFO

Title: 000255639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14Cl4N2O3
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: -2868.13192777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4952 2.1165 3.5613 4.1722

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7173 -184.3900 -191.2378 -5.3541 -10.6554 -2.7921

JOB |

Energies

Energy Value Units
SCF Done: -2868.13195013 Eh
Zero-point correction 0.284393 Eh
Thermal correction to Energy 0.310514 Eh
Thermal correction to Enthalpy 0.311459 Eh
Thermal correction to Gibbs Free Energy 0.224937 Eh
Sum of electronic and zero-point Energies -2867.847557 Eh
Sum of electronic and thermal Energies -2867.821436 Eh
Sum of electronic and thermal Enthalpies -2867.820492 Eh
Sum of electronic and thermal Free Energies -2867.907014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4102 2.7193 -3.1386 4.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2754 -185.6399 -190.6384 7.0998 -11.2196 4.1854

Report data Creative Commons License
This HTML file Creative Commons License