GENERAL INFO

Title: 000246388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6Cl3NO3
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: -1930.00009371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4385 -3.5205 -1.4303 5.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2587 -107.1354 -100.7219 3.5345 -1.1419 3.7996

JOB |

Energies

Energy Value Units
SCF Done: -1930.00005833 Eh
Zero-point correction 0.125430 Eh
Thermal correction to Energy 0.139625 Eh
Thermal correction to Enthalpy 0.140569 Eh
Thermal correction to Gibbs Free Energy 0.081999 Eh
Sum of electronic and zero-point Energies -1929.874628 Eh
Sum of electronic and thermal Energies -1929.860433 Eh
Sum of electronic and thermal Enthalpies -1929.859489 Eh
Sum of electronic and thermal Free Energies -1929.918060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4246 3.7990 -0.3222 5.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4870 -105.5165 -102.9589 5.6850 1.8069 -5.2714

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