GENERAL INFO

Title: 000190352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Cl 3 N 1 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: -2167.44213954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3441 2.9303 1.6905 4.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3731 -161.2897 -137.8230 -0.8694 10.9327 4.4511

JOB |

Energies

Energy Value Units
SCF Done: -2167.44210536 Eh
Zero-point correction 0.307236 Eh
Thermal correction to Energy 0.329394 Eh
Thermal correction to Enthalpy 0.330338 Eh
Thermal correction to Gibbs Free Energy 0.252961 Eh
Sum of electronic and zero-point Energies -2167.134870 Eh
Sum of electronic and thermal Energies -2167.112711 Eh
Sum of electronic and thermal Enthalpies -2167.111767 Eh
Sum of electronic and thermal Free Energies -2167.189145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4734 -2.9816 1.3906 4.1160

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4817 -159.5059 -139.7834 0.5462 -10.7182 -5.7124

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