GENERAL INFO

Title: 000035608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 Cl 3 N 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: -1567.17426740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1719 2.9859 0.3683 4.3717

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1917 -61.1171 -63.9952 4.7639 0.7387 0.3021

JOB |

Energies

Energy Value Units
SCF Done: -1567.17426681 Eh
Zero-point correction 0.055601 Eh
Thermal correction to Energy 0.063862 Eh
Thermal correction to Enthalpy 0.064806 Eh
Thermal correction to Gibbs Free Energy 0.021386 Eh
Sum of electronic and zero-point Energies -1567.118666 Eh
Sum of electronic and thermal Energies -1567.110405 Eh
Sum of electronic and thermal Enthalpies -1567.109461 Eh
Sum of electronic and thermal Free Energies -1567.152881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9178 -1.9342 -0.1398 4.3715

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5132 -63.7082 -64.0213 1.8001 0.2593 0.1140

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