GENERAL INFO

Title: 000086874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 Cl 2 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: -1166.95778020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9220 -0.6138 -3.2708 3.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2158 -57.6697 -54.6167 -7.0509 6.6149 -2.7219

JOB |

Energies

Energy Value Units
SCF Done: -1166.95783635 Eh
Zero-point correction 0.083203 Eh
Thermal correction to Energy 0.091255 Eh
Thermal correction to Enthalpy 0.092199 Eh
Thermal correction to Gibbs Free Energy 0.048922 Eh
Sum of electronic and zero-point Energies -1166.874634 Eh
Sum of electronic and thermal Energies -1166.866582 Eh
Sum of electronic and thermal Enthalpies -1166.865637 Eh
Sum of electronic and thermal Free Energies -1166.908914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5777 0.3676 -3.4850 3.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4489 -50.6781 -54.5779 -6.5280 4.1760 -6.9704

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