GENERAL INFO

Title: 000092060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 3 N 1 O 1
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: -1779.66219776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3356 -0.6771 -0.3386 6.3807

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4477 -92.6989 -92.5288 1.3396 0.9795 1.9662

JOB |

Energies

Energy Value Units
SCF Done: -1779.66221217 Eh
Zero-point correction 0.116730 Eh
Thermal correction to Energy 0.128578 Eh
Thermal correction to Enthalpy 0.129522 Eh
Thermal correction to Gibbs Free Energy 0.078223 Eh
Sum of electronic and zero-point Energies -1779.545482 Eh
Sum of electronic and thermal Energies -1779.533634 Eh
Sum of electronic and thermal Enthalpies -1779.532690 Eh
Sum of electronic and thermal Free Energies -1779.583989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1390 6.3786 0.0416 6.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8897 -92.1059 -92.6421 2.1163 1.8086 0.6729

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