GENERAL INFO

Title: 000213283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Cl2N2O
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: -1530.22614097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9906 -3.2490 -1.4272 4.0688

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8821 -108.5994 -110.3584 11.1964 4.8500 0.0844

JOB |

Energies

Energy Value Units
SCF Done: -1530.22614565 Eh
Zero-point correction 0.208972 Eh
Thermal correction to Energy 0.225619 Eh
Thermal correction to Enthalpy 0.226564 Eh
Thermal correction to Gibbs Free Energy 0.161853 Eh
Sum of electronic and zero-point Energies -1530.017173 Eh
Sum of electronic and thermal Energies -1530.000526 Eh
Sum of electronic and thermal Enthalpies -1529.999582 Eh
Sum of electronic and thermal Free Energies -1530.064293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0317 3.5244 0.0394 4.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9309 -110.1488 -110.1299 13.2923 0.1894 -0.0972

Report data Creative Commons License
This HTML file Creative Commons License