GENERAL INFO

Title: oxaziclomefone_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379740
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: -1899.54521394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1601 6.9904 2.7530 7.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5610 -140.2702 -172.4258 4.9748 -5.5214 -3.5964

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Energies

Energy Value Units
SCF Done: -1899.54521394 Eh
Zero-point correction 0.345930 Eh
Thermal correction to Energy 0.368674 Eh
Thermal correction to Enthalpy 0.369618 Eh
Thermal correction to Gibbs Free Energy 0.291596 Eh
Sum of electronic and zero-point Energies -1899.199284 Eh
Sum of electronic and thermal Energies -1899.176540 Eh
Sum of electronic and thermal Enthalpies -1899.175596 Eh
Sum of electronic and thermal Free Energies -1899.253618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1601 6.9904 2.7530 7.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5610 -140.2702 -172.4258 4.9748 -5.5214 -3.5964

JOB |

Energies

Energy Value Units
SCF Done: -1899.54521394 Eh

Energy Value Units
HF -1899.5452139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1601 6.9904 2.7530 7.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5610 -140.2702 -172.4258 4.9748 -5.5214 -3.5964

JOB |

Energies

Energy Value Units
SCF Done: -1899.54521394 Eh

Energy Value Units
HF -1899.5452139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1601 6.9904 2.7530 7.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5610 -140.2702 -172.4258 4.9748 -5.5214 -3.5964

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1899.62123233 Eh

Energy Value Units
HF -1899.6212323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1081 7.0196 2.8057 7.8480

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7109 -140.2657 -171.9072 4.9023 -5.3798 -3.3642

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