GENERAL INFO

Title: 000041428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 3 N 1 O 3
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: -1928.80825879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6999 0.7941 0.0161 1.0586

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1094 -106.0626 -98.9728 -15.0410 -0.0510 -0.0626

JOB |

Energies

Energy Value Units
SCF Done: -1928.80828030 Eh
Zero-point correction 0.102483 Eh
Thermal correction to Energy 0.116255 Eh
Thermal correction to Enthalpy 0.117199 Eh
Thermal correction to Gibbs Free Energy 0.058127 Eh
Sum of electronic and zero-point Energies -1928.705798 Eh
Sum of electronic and thermal Energies -1928.692025 Eh
Sum of electronic and thermal Enthalpies -1928.691081 Eh
Sum of electronic and thermal Free Energies -1928.750153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6100 -0.8650 0.0174 1.0586

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9553 -102.6298 -98.9736 -16.5768 0.0962 0.0787

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