GENERAL INFO

Title: 000246213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13Cl3N2
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: -2220.08372908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3112 2.5740 -0.2178 3.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2362 -144.9306 -160.0784 -1.5749 2.3934 1.1438

JOB |

Energies

Energy Value Units
SCF Done: -2220.08373620 Eh
Zero-point correction 0.265749 Eh
Thermal correction to Energy 0.287019 Eh
Thermal correction to Enthalpy 0.287963 Eh
Thermal correction to Gibbs Free Energy 0.211522 Eh
Sum of electronic and zero-point Energies -2219.817988 Eh
Sum of electronic and thermal Energies -2219.796718 Eh
Sum of electronic and thermal Enthalpies -2219.795773 Eh
Sum of electronic and thermal Free Energies -2219.872214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3432 2.5342 0.3190 3.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4289 -144.6901 -160.3355 2.9907 2.6109 -0.1033

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