GENERAL INFO

Title: 000135630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 Cl 3 N 3 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: -2349.32198913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9538 -3.5362 -0.6089 4.6476

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8753 -201.7255 -157.3707 -9.9849 -3.5934 1.7192

JOB |

Energies

Energy Value Units
SCF Done: -2349.32202497 Eh
Zero-point correction 0.262788 Eh
Thermal correction to Energy 0.286275 Eh
Thermal correction to Enthalpy 0.287219 Eh
Thermal correction to Gibbs Free Energy 0.205686 Eh
Sum of electronic and zero-point Energies -2349.059237 Eh
Sum of electronic and thermal Energies -2349.035750 Eh
Sum of electronic and thermal Enthalpies -2349.034806 Eh
Sum of electronic and thermal Free Energies -2349.116339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4377 3.9550 0.1295 4.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0392 -204.7754 -158.8799 10.4993 3.5853 7.7305

Report data Creative Commons License
This HTML file Creative Commons License