GENERAL INFO

Title: 000252982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6Cl2N2O
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: -1336.31421803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3915 0.3095 0.4896 6.4177

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2985 -84.6326 -77.1174 -9.3420 -0.1904 -1.1343

JOB |

Energies

Energy Value Units
SCF Done: -1336.31416392 Eh
Zero-point correction 0.113689 Eh
Thermal correction to Energy 0.124625 Eh
Thermal correction to Enthalpy 0.125569 Eh
Thermal correction to Gibbs Free Energy 0.075687 Eh
Sum of electronic and zero-point Energies -1336.200475 Eh
Sum of electronic and thermal Energies -1336.189539 Eh
Sum of electronic and thermal Enthalpies -1336.188594 Eh
Sum of electronic and thermal Free Energies -1336.238477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3355 -1.0242 -0.0039 6.4177

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5591 -87.3052 -77.0484 9.8397 0.0160 -0.0310

Report data Creative Commons License
This HTML file Creative Commons License