GENERAL INFO

Title: 000010944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 Cl 3 N 1 O 3
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: -1855.11199845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1662 1.7459 2.1696 3.5281

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5853 -97.9729 -89.2265 -2.3550 0.5286 -2.7284

JOB |

Energies

Energy Value Units
SCF Done: -1855.11194398 Eh
Zero-point correction 0.135720 Eh
Thermal correction to Energy 0.150183 Eh
Thermal correction to Enthalpy 0.151127 Eh
Thermal correction to Gibbs Free Energy 0.091574 Eh
Sum of electronic and zero-point Energies -1854.976224 Eh
Sum of electronic and thermal Energies -1854.961761 Eh
Sum of electronic and thermal Enthalpies -1854.960817 Eh
Sum of electronic and thermal Free Energies -1855.020370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1183 -2.1947 1.7732 3.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3147 -99.3128 -88.4640 -3.5395 0.0426 1.1959

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