GENERAL INFO

Title: 000243210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Cl2NO
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: -1397.66992874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6405 -4.4004 -0.0002 5.7111

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5527 -83.3850 -94.5126 -6.1089 0.0026 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1397.66994248 Eh
Zero-point correction 0.161648 Eh
Thermal correction to Energy 0.173500 Eh
Thermal correction to Enthalpy 0.174444 Eh
Thermal correction to Gibbs Free Energy 0.122450 Eh
Sum of electronic and zero-point Energies -1397.508294 Eh
Sum of electronic and thermal Energies -1397.496443 Eh
Sum of electronic and thermal Enthalpies -1397.495498 Eh
Sum of electronic and thermal Free Energies -1397.547492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5036 4.5102 -0.0037 5.7111

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2634 -84.3737 -94.5125 3.5189 -0.0051 -0.0091

Report data Creative Commons License
This HTML file Creative Commons License