GENERAL INFO

Title: 000229043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Cl3NO2
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: -1971.43748613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8989 -1.4276 -1.4814 3.5547

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7303 -121.1921 -109.4344 3.6693 -5.2512 3.7869

JOB |

Energies

Energy Value Units
SCF Done: -1971.43741710 Eh
Zero-point correction 0.183067 Eh
Thermal correction to Energy 0.198794 Eh
Thermal correction to Enthalpy 0.199738 Eh
Thermal correction to Gibbs Free Energy 0.137051 Eh
Sum of electronic and zero-point Energies -1971.254350 Eh
Sum of electronic and thermal Energies -1971.238623 Eh
Sum of electronic and thermal Enthalpies -1971.237679 Eh
Sum of electronic and thermal Free Energies -1971.300366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3783 -0.6999 -0.8580 3.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4012 -119.4665 -108.8274 4.5240 2.3293 -6.5312

Report data Creative Commons License
This HTML file Creative Commons License