GENERAL INFO

Title: 000270184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13Cl2NO3
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: -1892.83712729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4613 2.4389 1.4210 4.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5734 -143.0298 -152.1136 9.8734 8.7031 -3.0539

JOB |

Energies

Energy Value Units
SCF Done: -1892.83712563 Eh
Zero-point correction 0.264446 Eh
Thermal correction to Energy 0.286646 Eh
Thermal correction to Enthalpy 0.287590 Eh
Thermal correction to Gibbs Free Energy 0.209863 Eh
Sum of electronic and zero-point Energies -1892.572679 Eh
Sum of electronic and thermal Energies -1892.550479 Eh
Sum of electronic and thermal Enthalpies -1892.549535 Eh
Sum of electronic and thermal Free Energies -1892.627263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5584 2.1198 1.6728 4.4670

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6592 -141.5048 -154.5044 8.6963 10.1366 -1.4962

Report data Creative Commons License
This HTML file Creative Commons License