GENERAL INFO

Title: 000260212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl3NO2
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: -1932.18638967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2820 0.4597 -0.0896 1.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1265 -107.8709 -111.1316 -15.1122 0.2595 -0.4045

JOB |

Energies

Energy Value Units
SCF Done: -1932.18632023 Eh
Zero-point correction 0.155112 Eh
Thermal correction to Energy 0.170664 Eh
Thermal correction to Enthalpy 0.171608 Eh
Thermal correction to Gibbs Free Energy 0.108491 Eh
Sum of electronic and zero-point Energies -1932.031208 Eh
Sum of electronic and thermal Energies -1932.015656 Eh
Sum of electronic and thermal Enthalpies -1932.014712 Eh
Sum of electronic and thermal Free Energies -1932.077829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3591 0.1063 0.0855 1.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4811 -98.7209 -111.1514 17.1935 -0.4300 0.1091

Report data Creative Commons License
This HTML file Creative Commons License