GENERAL INFO

Title: procymidone_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397560
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: -1627.90198593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9554 -0.6953 -0.7815 6.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0415 -129.3184 -128.2094 1.3177 1.4422 12.4018

JOB |

Energies

Energy Value Units
SCF Done: -1627.90198593 Eh
Zero-point correction 0.213078 Eh
Thermal correction to Energy 0.229615 Eh
Thermal correction to Enthalpy 0.230559 Eh
Thermal correction to Gibbs Free Energy 0.167960 Eh
Sum of electronic and zero-point Energies -1627.688908 Eh
Sum of electronic and thermal Energies -1627.672371 Eh
Sum of electronic and thermal Enthalpies -1627.671427 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
-5.9554 -0.6953 -0.7815 6.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0415 -129.3184 -128.2094 1.3177 1.4422 12.4018

JOB |

Energies

Energy Value Units
SCF Done: -1627.90198593 Eh

Energy Value Units
HF -1627.9019859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9554 -0.6953 -0.7815 6.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0415 -129.3184 -128.2094 1.3177 1.4422 12.4018

JOB |

Energies

Energy Value Units
SCF Done: -1627.90198593 Eh

Energy Value Units
HF -1627.9019859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9554 -0.6953 -0.7815 6.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0415 -129.3184 -128.2094 1.3177 1.4422 12.4018

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1627.96046434 Eh

Energy Value Units
HF -1627.9604643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9191 -0.6940 -0.7849 6.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2770 -129.0803 -127.6904 1.3470 1.4877 12.2797

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