GENERAL INFO

Title: 000214176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128144
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: -2558.88933269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0874 -2.3550 -3.0460 4.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.7861 -179.0256 -186.9317 11.5336 -10.0703 -0.9664

JOB |

Energies

Energy Value Units
SCF Done: -2558.88932460 Eh
Zero-point correction 0.300376 Eh
Thermal correction to Energy 0.327845 Eh
Thermal correction to Enthalpy 0.328789 Eh
Thermal correction to Gibbs Free Energy 0.237333 Eh
Sum of electronic and zero-point Energies -2558.588948 Eh
Sum of electronic and thermal Energies -2558.561480 Eh
Sum of electronic and thermal Enthalpies -2558.560535 Eh
Sum of electronic and thermal Free Energies -2558.651992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1816 1.8246 -3.3019 4.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.2831 -178.6588 -186.3198 7.6853 -0.8164 1.2404

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