GENERAL INFO

Title: procymidone_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397559
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1627.90198611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9556 -0.6960 -0.7805 6.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0405 -129.3079 -128.2209 1.3190 1.4400 12.4019

JOB |

Energies

Energy Value Units
SCF Done: -1627.90198611 Eh
Zero-point correction 0.213080 Eh
Thermal correction to Energy 0.229617 Eh
Thermal correction to Enthalpy 0.230561 Eh
Thermal correction to Gibbs Free Energy 0.167960 Eh
Sum of electronic and zero-point Energies -1627.688906 Eh
Sum of electronic and thermal Energies -1627.672369 Eh
Sum of electronic and thermal Enthalpies -1627.671425 Eh
Sum of electronic and thermal Free Energies -1627.734026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9556 -0.6960 -0.7805 6.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0405 -129.3079 -128.2209 1.3190 1.4400 12.4019

JOB |

Energies

Energy Value Units
SCF Done: -1627.90198611 Eh

Energy Value Units
HF -1627.9019861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9556 -0.6960 -0.7805 6.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0405 -129.3079 -128.2209 1.3190 1.4400 12.4019

JOB |

Energies

Energy Value Units
SCF Done: -1627.90198611 Eh

Energy Value Units
HF -1627.9019861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9556 -0.6960 -0.7805 6.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0405 -129.3079 -128.2209 1.3190 1.4400 12.4019

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1627.96046539 Eh

Energy Value Units
HF -1627.9604654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9194 -0.6948 -0.7839 6.0113

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2759 -129.0698 -127.7019 1.3483 1.4856 12.2799

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