GENERAL INFO

Title: 000006983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Cl 3 N 1 O 2
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: -1814.32601961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0824 -1.4892 0.0069 3.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4289 -86.7830 -87.9066 1.1005 -0.0205 0.0097

JOB |

Energies

Energy Value Units
SCF Done: -1814.32602475 Eh
Zero-point correction 0.070685 Eh
Thermal correction to Energy 0.080699 Eh
Thermal correction to Enthalpy 0.081643 Eh
Thermal correction to Gibbs Free Energy 0.033566 Eh
Sum of electronic and zero-point Energies -1814.255339 Eh
Sum of electronic and thermal Energies -1814.245326 Eh
Sum of electronic and thermal Enthalpies -1814.244382 Eh
Sum of electronic and thermal Free Energies -1814.292459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7658 -2.0167 0.0069 3.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3719 -88.3617 -87.9058 4.9287 -0.0204 0.0142

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