GENERAL INFO

Title: 000296181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22Cl3N3O3
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: -2467.61369609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0718 -0.9407 2.9910 3.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9296 -173.0569 -209.8365 1.1666 -3.0246 2.0304

JOB |

Energies

Energy Value Units
SCF Done: -2467.61363039 Eh
Zero-point correction 0.379704 Eh
Thermal correction to Energy 0.408550 Eh
Thermal correction to Enthalpy 0.409494 Eh
Thermal correction to Gibbs Free Energy 0.314187 Eh
Sum of electronic and zero-point Energies -2467.233926 Eh
Sum of electronic and thermal Energies -2467.205080 Eh
Sum of electronic and thermal Enthalpies -2467.204136 Eh
Sum of electronic and thermal Free Energies -2467.299443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0603 2.8613 1.2915 3.3134

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7066 -208.1013 -174.4048 -3.5425 -1.3639 -6.9837

Report data Creative Commons License
This HTML file Creative Commons License