GENERAL INFO

Title: 000200666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Cl 2 N 2 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: -1339.97928405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6391 -0.6888 2.1939 2.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1310 -96.3516 -81.2533 -0.7898 7.9207 12.0281

JOB |

Energies

Energy Value Units
SCF Done: -1339.97926889 Eh
Zero-point correction 0.183889 Eh
Thermal correction to Energy 0.197106 Eh
Thermal correction to Enthalpy 0.198050 Eh
Thermal correction to Gibbs Free Energy 0.141178 Eh
Sum of electronic and zero-point Energies -1339.795380 Eh
Sum of electronic and thermal Energies -1339.782163 Eh
Sum of electronic and thermal Enthalpies -1339.781219 Eh
Sum of electronic and thermal Free Energies -1339.838091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7269 -1.3891 1.7997 2.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8374 -103.1588 -73.8357 3.4691 -3.4892 6.0612

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