GENERAL INFO

Title: 000212213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Cl2N2O2
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: -1566.07931744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4416 1.6070 -2.2177 2.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8433 -110.5317 -108.0120 6.7138 4.5803 -0.6690

JOB |

Energies

Energy Value Units
SCF Done: -1566.07931087 Eh
Zero-point correction 0.185089 Eh
Thermal correction to Energy 0.202191 Eh
Thermal correction to Enthalpy 0.203135 Eh
Thermal correction to Gibbs Free Energy 0.137280 Eh
Sum of electronic and zero-point Energies -1565.894222 Eh
Sum of electronic and thermal Energies -1565.877120 Eh
Sum of electronic and thermal Enthalpies -1565.876175 Eh
Sum of electronic and thermal Free Energies -1565.942031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3393 1.5200 2.2957 2.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5166 -111.7422 -108.0241 -6.5570 4.0973 0.1147

Report data Creative Commons License
This HTML file Creative Commons License