GENERAL INFO

Title: 000206015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15Cl3N2O2
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: -2371.54952229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5429 1.8604 1.3440 2.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5765 -191.2437 -180.3090 -8.7322 -8.8896 -15.9883

JOB |

Energies

Energy Value Units
SCF Done: -2371.54952829 Eh
Zero-point correction 0.294889 Eh
Thermal correction to Energy 0.319183 Eh
Thermal correction to Enthalpy 0.320128 Eh
Thermal correction to Gibbs Free Energy 0.235752 Eh
Sum of electronic and zero-point Energies -2371.254639 Eh
Sum of electronic and thermal Energies -2371.230345 Eh
Sum of electronic and thermal Enthalpies -2371.229401 Eh
Sum of electronic and thermal Free Energies -2371.313776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1428 2.0614 -0.1047 2.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.2877 -180.1220 -168.9541 15.2017 -3.0328 -0.4485

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