GENERAL INFO

Title: 000184766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Cl 3 N 2 O 1
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: -2183.46125552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5860 3.9284 -0.0094 4.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9669 -141.6183 -152.7224 -5.1696 -0.6554 0.2293

JOB |

Energies

Energy Value Units
SCF Done: -2183.46126733 Eh
Zero-point correction 0.297812 Eh
Thermal correction to Energy 0.319530 Eh
Thermal correction to Enthalpy 0.320474 Eh
Thermal correction to Gibbs Free Energy 0.245301 Eh
Sum of electronic and zero-point Energies -2183.163456 Eh
Sum of electronic and thermal Energies -2183.141738 Eh
Sum of electronic and thermal Enthalpies -2183.140793 Eh
Sum of electronic and thermal Free Energies -2183.215967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6489 3.7556 1.0619 4.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5234 -139.2715 -152.3028 3.7807 1.0792 2.6797

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