GENERAL INFO

Title: 000115870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 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: -1739.51188498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0111 5.1540 -0.5093 5.2769

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2846 -82.5867 -77.4388 -10.4214 0.8041 0.5981

JOB |

Energies

Energy Value Units
SCF Done: -1739.51188802 Eh
Zero-point correction 0.080082 Eh
Thermal correction to Energy 0.091756 Eh
Thermal correction to Enthalpy 0.092700 Eh
Thermal correction to Gibbs Free Energy 0.039600 Eh
Sum of electronic and zero-point Energies -1739.431806 Eh
Sum of electronic and thermal Energies -1739.420132 Eh
Sum of electronic and thermal Enthalpies -1739.419188 Eh
Sum of electronic and thermal Free Energies -1739.472288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0651 -5.1681 -0.0257 5.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8682 -84.6130 -77.3704 -13.1281 0.1040 0.2152

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