GENERAL INFO

Title: 000232133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Cl3N2O2
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: -1987.44843077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9344 -0.5402 -1.1253 2.3022

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5786 -113.4298 -114.1149 -4.2289 0.8643 -2.9245

JOB |

Energies

Energy Value Units
SCF Done: -1987.44842248 Eh
Zero-point correction 0.172005 Eh
Thermal correction to Energy 0.188776 Eh
Thermal correction to Enthalpy 0.189721 Eh
Thermal correction to Gibbs Free Energy 0.124442 Eh
Sum of electronic and zero-point Energies -1987.276418 Eh
Sum of electronic and thermal Energies -1987.259646 Eh
Sum of electronic and thermal Enthalpies -1987.258702 Eh
Sum of electronic and thermal Free Energies -1987.323980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0683 -0.5078 -0.8730 2.3017

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9090 -112.1605 -114.5337 -4.3058 1.6321 -3.5114

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