GENERAL INFO

Title: 000294810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl2NO2
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: -1512.06871525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1001 -2.3178 -0.4506 5.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0205 -95.6377 -106.4552 1.0062 3.7852 -2.0902

JOB |

Energies

Energy Value Units
SCF Done: -1512.06871089 Eh
Zero-point correction 0.192804 Eh
Thermal correction to Energy 0.208355 Eh
Thermal correction to Enthalpy 0.209299 Eh
Thermal correction to Gibbs Free Energy 0.147092 Eh
Sum of electronic and zero-point Energies -1511.875907 Eh
Sum of electronic and thermal Energies -1511.860356 Eh
Sum of electronic and thermal Enthalpies -1511.859412 Eh
Sum of electronic and thermal Free Energies -1511.921619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1397 2.1951 0.5901 5.6199

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8679 -95.5655 -106.3168 -2.7078 -3.6615 -2.2278

Report data Creative Commons License
This HTML file Creative Commons License