GENERAL INFO

Title: 000286418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12Cl3NO3
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: -2352.25713925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8230 5.3947 0.2381 7.9415

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8369 -156.0456 -167.5762 -4.9455 -2.6350 1.4898

JOB |

Energies

Energy Value Units
SCF Done: -2352.25715051 Eh
Zero-point correction 0.258238 Eh
Thermal correction to Energy 0.280452 Eh
Thermal correction to Enthalpy 0.281397 Eh
Thermal correction to Gibbs Free Energy 0.202971 Eh
Sum of electronic and zero-point Energies -2351.998913 Eh
Sum of electronic and thermal Energies -2351.976698 Eh
Sum of electronic and thermal Enthalpies -2351.975754 Eh
Sum of electronic and thermal Free Energies -2352.054179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4489 -4.6333 0.0642 7.9410

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2135 -154.7182 -167.3777 -1.2792 2.2386 -2.0624

Report data Creative Commons License
This HTML file Creative Commons License