GENERAL INFO

Title: 000095476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 Cl 3 N 2 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: -1756.75932423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0586 0.3551 -2.8708 4.2098

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9205 -78.6578 -76.5017 -2.1744 11.5089 -3.5541

JOB |

Energies

Energy Value Units
SCF Done: -1756.75930034 Eh
Zero-point correction 0.092656 Eh
Thermal correction to Energy 0.104564 Eh
Thermal correction to Enthalpy 0.105509 Eh
Thermal correction to Gibbs Free Energy 0.052421 Eh
Sum of electronic and zero-point Energies -1756.666644 Eh
Sum of electronic and thermal Energies -1756.654736 Eh
Sum of electronic and thermal Enthalpies -1756.653792 Eh
Sum of electronic and thermal Free Energies -1756.706880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1251 -1.5725 2.3415 4.2098

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3149 -75.6957 -80.5899 7.2434 -10.3781 -2.7218

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