GENERAL INFO

Title: 000234288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl3O2
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: -1917.30974836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1082 -0.8125 2.3646 3.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0027 -105.5850 -110.4410 -6.9643 0.9402 1.1463

JOB |

Energies

Energy Value Units
SCF Done: -1917.30972731 Eh
Zero-point correction 0.189765 Eh
Thermal correction to Energy 0.205598 Eh
Thermal correction to Enthalpy 0.206542 Eh
Thermal correction to Gibbs Free Energy 0.142348 Eh
Sum of electronic and zero-point Energies -1917.119962 Eh
Sum of electronic and thermal Energies -1917.104129 Eh
Sum of electronic and thermal Enthalpies -1917.103185 Eh
Sum of electronic and thermal Free Energies -1917.167379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4155 -1.9988 0.5020 3.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8710 -107.3036 -106.2225 -7.1872 -0.4273 3.5814

Report data Creative Commons License
This HTML file Creative Commons License