GENERAL INFO

Title: 000295410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15Cl2NO2
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: -1742.80604191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0371 1.5417 0.1392 4.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3970 -125.4299 -141.4821 -1.7514 -0.2994 1.1173

JOB |

Energies

Energy Value Units
SCF Done: -1742.80604567 Eh
Zero-point correction 0.271367 Eh
Thermal correction to Energy 0.292310 Eh
Thermal correction to Enthalpy 0.293254 Eh
Thermal correction to Gibbs Free Energy 0.216450 Eh
Sum of electronic and zero-point Energies -1742.534679 Eh
Sum of electronic and thermal Energies -1742.513736 Eh
Sum of electronic and thermal Enthalpies -1742.512792 Eh
Sum of electronic and thermal Free Energies -1742.589596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0416 -1.5354 0.0533 4.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8884 -125.4520 -141.4459 -2.9004 0.3454 -1.4011

Report data Creative Commons License
This HTML file Creative Commons License