GENERAL INFO

Title: 000049944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -1644.63800671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4286 -3.4375 1.3013 5.0264

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0506 -125.4669 -123.4032 8.4615 3.7289 1.3035

JOB |

Energies

Energy Value Units
SCF Done: -1644.63790911 Eh
Zero-point correction 0.245692 Eh
Thermal correction to Energy 0.262777 Eh
Thermal correction to Enthalpy 0.263721 Eh
Thermal correction to Gibbs Free Energy 0.197570 Eh
Sum of electronic and zero-point Energies -1644.392217 Eh
Sum of electronic and thermal Energies -1644.375132 Eh
Sum of electronic and thermal Enthalpies -1644.374188 Eh
Sum of electronic and thermal Free Energies -1644.440339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4831 2.2716 -2.8229 5.0260

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4996 -124.1032 -124.6580 3.3863 -6.6865 0.6609

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