GENERAL INFO

Title: 000051741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32151
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: -1645.84565046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3337 1.7241 -0.6409 1.8694

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9974 -132.1702 -114.4705 -7.0356 6.7331 0.4182

JOB |

Energies

Energy Value Units
SCF Done: -1645.84567481 Eh
Zero-point correction 0.267051 Eh
Thermal correction to Energy 0.286397 Eh
Thermal correction to Enthalpy 0.287341 Eh
Thermal correction to Gibbs Free Energy 0.215595 Eh
Sum of electronic and zero-point Energies -1645.578623 Eh
Sum of electronic and thermal Energies -1645.559278 Eh
Sum of electronic and thermal Enthalpies -1645.558333 Eh
Sum of electronic and thermal Free Energies -1645.630080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2832 -1.7965 -0.4320 1.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6885 -131.5606 -114.8110 -8.6287 -6.3621 1.5221

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