GENERAL INFO

Title: 000214100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15Cl3N2O5
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: -2558.87957502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2590 3.2251 -1.6370 4.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.0389 -186.6969 -182.7957 -1.7125 14.0902 5.3964

JOB |

Energies

Energy Value Units
SCF Done: -2558.87957186 Eh
Zero-point correction 0.299785 Eh
Thermal correction to Energy 0.327391 Eh
Thermal correction to Enthalpy 0.328336 Eh
Thermal correction to Gibbs Free Energy 0.236348 Eh
Sum of electronic and zero-point Energies -2558.579786 Eh
Sum of electronic and thermal Energies -2558.552180 Eh
Sum of electronic and thermal Enthalpies -2558.551236 Eh
Sum of electronic and thermal Free Energies -2558.643224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3109 3.9327 0.9981 4.2639

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.3840 -185.4372 -179.3230 3.8544 -1.0492 -5.8153

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