GENERAL INFO

Title: 000085777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54024
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: -1166.85347043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6293 2.0839 1.4922 2.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8586 -56.9324 -53.6672 0.9992 -1.3796 -0.9667

JOB |

Energies

Energy Value Units
SCF Done: -1166.85350198 Eh
Zero-point correction 0.079225 Eh
Thermal correction to Energy 0.087764 Eh
Thermal correction to Enthalpy 0.088708 Eh
Thermal correction to Gibbs Free Energy 0.045104 Eh
Sum of electronic and zero-point Energies -1166.774277 Eh
Sum of electronic and thermal Energies -1166.765738 Eh
Sum of electronic and thermal Enthalpies -1166.764794 Eh
Sum of electronic and thermal Free Energies -1166.808398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0244 -1.9906 1.7323 2.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2587 -57.1512 -53.8904 -0.2274 0.7984 2.0167

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