GENERAL INFO

Title: 000019389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -1724.34718730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5233 0.3196 -0.7930 1.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6407 -144.1570 -133.3594 1.8767 5.3173 5.3567

JOB |

Energies

Energy Value Units
SCF Done: -1724.34717371 Eh
Zero-point correction 0.322886 Eh
Thermal correction to Energy 0.345032 Eh
Thermal correction to Enthalpy 0.345976 Eh
Thermal correction to Gibbs Free Energy 0.265477 Eh
Sum of electronic and zero-point Energies -1724.024288 Eh
Sum of electronic and thermal Energies -1724.002141 Eh
Sum of electronic and thermal Enthalpies -1724.001197 Eh
Sum of electronic and thermal Free Energies -1724.081697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5020 -0.3441 -0.7966 1.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9548 -144.3711 -133.3103 1.4853 -6.2548 -5.1431

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