GENERAL INFO

Title: 000241709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17Cl3N2
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: -2146.38958196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3658 -0.2835 -1.2225 4.5426

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7157 -162.8915 -130.8294 0.4038 -0.5586 3.9767

JOB |

Energies

Energy Value Units
SCF Done: -2146.38958420 Eh
Zero-point correction 0.299922 Eh
Thermal correction to Energy 0.321267 Eh
Thermal correction to Enthalpy 0.322211 Eh
Thermal correction to Gibbs Free Energy 0.245153 Eh
Sum of electronic and zero-point Energies -2146.089662 Eh
Sum of electronic and thermal Energies -2146.068317 Eh
Sum of electronic and thermal Enthalpies -2146.067373 Eh
Sum of electronic and thermal Free Energies -2146.144431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3615 -0.6783 -1.0729 4.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8686 -156.3172 -137.3427 0.3337 -0.1061 13.5467

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