GENERAL INFO

Title: procymidone_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397562
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: -1627.90891189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7012 -0.6285 -0.7227 5.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8397 -129.3406 -127.0719 1.2564 1.3045 11.4758

JOB |

Energies

Energy Value Units
SCF Done: -1627.90891189 Eh
Zero-point correction 0.213162 Eh
Thermal correction to Energy 0.229711 Eh
Thermal correction to Enthalpy 0.230656 Eh
Thermal correction to Gibbs Free Energy 0.168040 Eh
Sum of electronic and zero-point Energies -1627.695750 Eh
Sum of electronic and thermal Energies -1627.679201 Eh
Sum of electronic and thermal Enthalpies -1627.678256 Eh
Sum of electronic and thermal Free Energies -1627.740872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7012 -0.6285 -0.7227 5.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8397 -129.3406 -127.0719 1.2564 1.3045 11.4758

JOB |

Energies

Energy Value Units
SCF Done: -1627.90891189 Eh

Energy Value Units
HF -1627.9089119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7012 -0.6285 -0.7227 5.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8397 -129.3406 -127.0719 1.2564 1.3045 11.4758

JOB |

Energies

Energy Value Units
SCF Done: -1627.90891189 Eh

Energy Value Units
HF -1627.9089119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7012 -0.6285 -0.7227 5.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8397 -129.3406 -127.0719 1.2564 1.3045 11.4758

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1627.96758014 Eh

Energy Value Units
HF -1627.9675801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6651 -0.6271 -0.7260 5.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0719 -129.0825 -126.5473 1.2821 1.3530 11.3302

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