GENERAL INFO

Title: 000013151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -1666.73552525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4473 0.3759 0.1383 1.5017

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1130 -77.3011 -71.7516 0.7918 2.3092 -4.0582

JOB |

Energies

Energy Value Units
SCF Done: -1666.73551609 Eh
Zero-point correction 0.121828 Eh
Thermal correction to Energy 0.133260 Eh
Thermal correction to Enthalpy 0.134204 Eh
Thermal correction to Gibbs Free Energy 0.084427 Eh
Sum of electronic and zero-point Energies -1666.613688 Eh
Sum of electronic and thermal Energies -1666.602257 Eh
Sum of electronic and thermal Enthalpies -1666.601312 Eh
Sum of electronic and thermal Free Energies -1666.651089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4359 0.4195 0.1323 1.5017

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2514 -76.7259 -72.3982 0.9268 1.9727 -4.5796

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