GENERAL INFO

Title: oxaziclomefone_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379743
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H19Cl2NO2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1899.54521395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1604 6.9908 2.7531 7.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5603 -140.2694 -172.4250 4.9744 -5.5198 -3.5954

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Energies

Energy Value Units
SCF Done: -1899.54521395 Eh
Zero-point correction 0.345930 Eh
Thermal correction to Energy 0.368673 Eh
Thermal correction to Enthalpy 0.369617 Eh
Thermal correction to Gibbs Free Energy 0.291603 Eh
Sum of electronic and zero-point Energies -1899.199284 Eh
Sum of electronic and thermal Energies -1899.176541 Eh
Sum of electronic and thermal Enthalpies -1899.175597 Eh
Sum of electronic and thermal Free Energies -1899.253611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1604 6.9908 2.7531 7.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5603 -140.2694 -172.4250 4.9744 -5.5198 -3.5954

JOB |

Energies

Energy Value Units
SCF Done: -1899.54521395 Eh

Energy Value Units
HF -1899.5452139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1604 6.9908 2.7531 7.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5603 -140.2694 -172.4250 4.9744 -5.5198 -3.5954

JOB |

Energies

Energy Value Units
SCF Done: -1899.54521395 Eh

Energy Value Units
HF -1899.5452139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1604 6.9908 2.7531 7.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5603 -140.2694 -172.4250 4.9744 -5.5198 -3.5954

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1899.62123194 Eh

Energy Value Units
HF -1899.6212319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1084 7.0200 2.8058 7.8484

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7103 -140.2649 -171.9063 4.9019 -5.3782 -3.3631

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