GENERAL INFO

Title: 000053842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Cl 2 N 2 O 2
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: -1645.81689231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8732 0.0326 2.1748 3.6036

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5397 -136.2010 -122.3572 0.1253 -1.7376 0.1243

JOB |

Energies

Energy Value Units
SCF Done: -1645.81688985 Eh
Zero-point correction 0.265854 Eh
Thermal correction to Energy 0.284536 Eh
Thermal correction to Enthalpy 0.285480 Eh
Thermal correction to Gibbs Free Energy 0.212686 Eh
Sum of electronic and zero-point Energies -1645.551036 Eh
Sum of electronic and thermal Energies -1645.532354 Eh
Sum of electronic and thermal Enthalpies -1645.531410 Eh
Sum of electronic and thermal Free Energies -1645.604204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9053 -0.0069 -2.1317 3.6035

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8992 -136.2024 -122.4117 -0.1181 0.5566 -0.0095

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