GENERAL INFO

Title: 000186623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 3 N 1 O 2
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: -1932.20388232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6505 -2.1102 -0.0018 4.2165

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4478 -111.6747 -108.7169 -4.4822 -0.0023 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1932.20386480 Eh
Zero-point correction 0.155809 Eh
Thermal correction to Energy 0.171263 Eh
Thermal correction to Enthalpy 0.172208 Eh
Thermal correction to Gibbs Free Energy 0.110737 Eh
Sum of electronic and zero-point Energies -1932.048056 Eh
Sum of electronic and thermal Energies -1932.032601 Eh
Sum of electronic and thermal Enthalpies -1932.031657 Eh
Sum of electronic and thermal Free Energies -1932.093128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8021 1.8219 0.0006 4.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0186 -111.0395 -108.7169 -4.9824 0.0058 -0.0019

Report data Creative Commons License
This HTML file Creative Commons License