GENERAL INFO

Title: procymidone_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270712
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H11Cl2NO2
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1627.90891168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7096 -0.6273 -0.7263 5.7897

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8538 -129.4737 -126.9428 -1.2509 -1.3110 11.4574

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Energies

Energy Value Units
SCF Done: -1627.90891168 Eh
Zero-point correction 0.213215 Eh
Thermal correction to Energy 0.229746 Eh
Thermal correction to Enthalpy 0.230690 Eh
Thermal correction to Gibbs Free Energy 0.168152 Eh
Sum of electronic and zero-point Energies -1627.695697 Eh
Sum of electronic and thermal Energies -1627.679166 Eh
Sum of electronic and thermal Enthalpies -1627.678222 Eh
Sum of electronic and thermal Free Energies -1627.740760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7096 -0.6273 -0.7263 5.7897

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8538 -129.4737 -126.9428 -1.2509 -1.3110 11.4574

JOB |

Energies

Energy Value Units
SCF Done: -1627.90891168 Eh

Energy Value Units
HF -1627.9089117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7096 -0.6273 -0.7263 5.7897

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8538 -129.4737 -126.9428 -1.2509 -1.3110 11.4574

JOB |

Energies

Energy Value Units
SCF Done: -1627.90891168 Eh

Energy Value Units
HF -1627.9089117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7096 -0.6273 -0.7263 5.7897

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8538 -129.4737 -126.9428 -1.2509 -1.3110 11.4574

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1627.96758424 Eh

Energy Value Units
HF -1627.9675842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6737 -0.6257 -0.7296 5.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0865 -129.2150 -126.4183 -1.2762 -1.3596 11.3115

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