GENERAL INFO

Title: 000186432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1606.60692393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4801 2.8394 -0.7630 4.5558

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9872 -109.4589 -120.0099 7.3030 -8.6407 2.1481

JOB |

Energies

Energy Value Units
SCF Done: -1606.60692363 Eh
Zero-point correction 0.237494 Eh
Thermal correction to Energy 0.255929 Eh
Thermal correction to Enthalpy 0.256874 Eh
Thermal correction to Gibbs Free Energy 0.188382 Eh
Sum of electronic and zero-point Energies -1606.369429 Eh
Sum of electronic and thermal Energies -1606.350994 Eh
Sum of electronic and thermal Enthalpies -1606.350050 Eh
Sum of electronic and thermal Free Energies -1606.418542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4411 2.8959 -0.7265 4.5558

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7659 -109.8078 -120.0081 8.0656 -9.1797 2.0842

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