GENERAL INFO

Title: 000146330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -1643.42566381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6119 2.1356 0.5368 4.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4982 -130.4847 -115.5174 5.9851 1.4028 -5.3970

JOB |

Energies

Energy Value Units
SCF Done: -1643.42574622 Eh
Zero-point correction 0.221272 Eh
Thermal correction to Energy 0.238487 Eh
Thermal correction to Enthalpy 0.239431 Eh
Thermal correction to Gibbs Free Energy 0.175242 Eh
Sum of electronic and zero-point Energies -1643.204475 Eh
Sum of electronic and thermal Energies -1643.187259 Eh
Sum of electronic and thermal Enthalpies -1643.186315 Eh
Sum of electronic and thermal Free Energies -1643.250504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6513 1.8982 0.9816 4.2307

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6631 -128.0553 -117.9836 6.5705 2.6848 -7.8153

Report data Creative Commons License
This HTML file Creative Commons License