GENERAL INFO

Title: 000183593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1800.42965057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7909 -1.9852 -1.2914 4.4699

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5285 -137.3324 -151.4637 9.8667 -0.3393 5.0091

JOB |

Energies

Energy Value Units
SCF Done: -1800.42951139 Eh
Zero-point correction 0.334592 Eh
Thermal correction to Energy 0.356255 Eh
Thermal correction to Enthalpy 0.357200 Eh
Thermal correction to Gibbs Free Energy 0.282239 Eh
Sum of electronic and zero-point Energies -1800.094919 Eh
Sum of electronic and thermal Energies -1800.073256 Eh
Sum of electronic and thermal Enthalpies -1800.072312 Eh
Sum of electronic and thermal Free Energies -1800.147272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9478 1.6920 1.2370 4.4697

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2837 -134.0048 -151.7713 -8.2056 2.2017 4.3168

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