GENERAL INFO

Title: 000059570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -1284.65052159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4174 0.5948 1.4225 2.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5976 -85.0831 -73.4185 -2.5264 3.5745 2.2185

JOB |

Energies

Energy Value Units
SCF Done: -1284.65051725 Eh
Zero-point correction 0.164887 Eh
Thermal correction to Energy 0.177514 Eh
Thermal correction to Enthalpy 0.178459 Eh
Thermal correction to Gibbs Free Energy 0.122056 Eh
Sum of electronic and zero-point Energies -1284.485630 Eh
Sum of electronic and thermal Energies -1284.473003 Eh
Sum of electronic and thermal Enthalpies -1284.472059 Eh
Sum of electronic and thermal Free Energies -1284.528462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6085 0.1561 1.3314 2.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9927 -87.2945 -72.4840 -5.9733 1.2640 3.0936

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