GENERAL INFO

Title: 000100479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -1626.26152363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6843 -0.0959 0.1379 4.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0656 -71.2471 -67.7282 -1.6793 0.5671 -0.0890

JOB |

Energies

Energy Value Units
SCF Done: -1626.26148305 Eh
Zero-point correction 0.070413 Eh
Thermal correction to Energy 0.079940 Eh
Thermal correction to Enthalpy 0.080884 Eh
Thermal correction to Gibbs Free Energy 0.034272 Eh
Sum of electronic and zero-point Energies -1626.191070 Eh
Sum of electronic and thermal Energies -1626.181543 Eh
Sum of electronic and thermal Enthalpies -1626.180599 Eh
Sum of electronic and thermal Free Energies -1626.227211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6771 0.3094 -0.0174 4.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3071 -70.9716 -67.7515 -3.1834 -0.0029 0.0167

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