GENERAL INFO

Title: 000192565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 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: -2217.94799615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6697 -3.8341 0.6239 7.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1636 -149.2660 -153.7836 -1.9494 6.9157 7.5563

JOB |

Energies

Energy Value Units
SCF Done: -2217.94799320 Eh
Zero-point correction 0.236676 Eh
Thermal correction to Energy 0.256734 Eh
Thermal correction to Enthalpy 0.257678 Eh
Thermal correction to Gibbs Free Energy 0.184411 Eh
Sum of electronic and zero-point Energies -2217.711317 Eh
Sum of electronic and thermal Energies -2217.691259 Eh
Sum of electronic and thermal Enthalpies -2217.690315 Eh
Sum of electronic and thermal Free Energies -2217.763582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6560 -0.3935 -0.9019 7.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0862 -152.8920 -153.5068 3.3822 3.1818 -9.9005

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