GENERAL INFO

Title: 000225439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Cl2NO2
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: -1472.80543409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7211 -3.1253 -1.7359 5.1602

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8546 -86.9034 -96.4604 1.4507 -4.6438 -3.0780

JOB |

Energies

Energy Value Units
SCF Done: -1472.80543511 Eh
Zero-point correction 0.165043 Eh
Thermal correction to Energy 0.179184 Eh
Thermal correction to Enthalpy 0.180128 Eh
Thermal correction to Gibbs Free Energy 0.121419 Eh
Sum of electronic and zero-point Energies -1472.640392 Eh
Sum of electronic and thermal Energies -1472.626251 Eh
Sum of electronic and thermal Enthalpies -1472.625307 Eh
Sum of electronic and thermal Free Energies -1472.684017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9185 -3.1482 1.1660 5.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3367 -86.8182 -96.3604 1.2520 -5.3162 4.0171

Report data Creative Commons License
This HTML file Creative Commons License