GENERAL INFO

Title: 000108078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 2 N 2 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: -1718.39245166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9827 7.2846 -1.3206 7.9816

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2252 -133.2982 -126.3204 -14.0661 -5.3200 -1.5319

JOB |

Energies

Energy Value Units
SCF Done: -1718.39246567 Eh
Zero-point correction 0.210970 Eh
Thermal correction to Energy 0.228899 Eh
Thermal correction to Enthalpy 0.229844 Eh
Thermal correction to Gibbs Free Energy 0.161420 Eh
Sum of electronic and zero-point Energies -1718.181496 Eh
Sum of electronic and thermal Energies -1718.163566 Eh
Sum of electronic and thermal Enthalpies -1718.162622 Eh
Sum of electronic and thermal Free Energies -1718.231046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8363 5.4965 -5.0448 7.9816

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5569 -129.6171 -128.4710 -16.1244 4.1763 2.9232

Report data Creative Commons License
This HTML file Creative Commons License