GENERAL INFO

Title: 000097236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 3 N 2 O 1
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: -1912.35229454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2003 0.9115 -0.6078 4.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4915 -106.9808 -110.5002 2.2390 1.9135 -3.5220

JOB |

Energies

Energy Value Units
SCF Done: -1912.35228416 Eh
Zero-point correction 0.169633 Eh
Thermal correction to Energy 0.184884 Eh
Thermal correction to Enthalpy 0.185828 Eh
Thermal correction to Gibbs Free Energy 0.123609 Eh
Sum of electronic and zero-point Energies -1912.182652 Eh
Sum of electronic and thermal Energies -1912.167401 Eh
Sum of electronic and thermal Enthalpies -1912.166456 Eh
Sum of electronic and thermal Free Energies -1912.228675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2329 0.7028 -0.6567 4.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6205 -107.6385 -109.9858 2.7942 2.0652 -3.5291

Report data Creative Commons License
This HTML file Creative Commons License