GENERAL INFO

Title: Pyrimidifen_CONF189_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346404
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H28ClN3O2
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: -1554.30459144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7557 1.4146 -3.5595 4.2135

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2997 -176.7636 -158.0013 -10.2918 -14.5608 -4.2357

JOB |

Energies

Energy Value Units
SCF Done: -1554.30459144 Eh
Zero-point correction 0.455704 Eh
Thermal correction to Energy 0.482788 Eh
Thermal correction to Enthalpy 0.483732 Eh
Thermal correction to Gibbs Free Energy 0.396955 Eh
Sum of electronic and zero-point Energies -1553.848887 Eh
Sum of electronic and thermal Energies -1553.821803 Eh
Sum of electronic and thermal Enthalpies -1553.820859 Eh
Sum of electronic and thermal Free Energies -1553.907637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7557 1.4146 -3.5595 4.2135

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2997 -176.7636 -158.0013 -10.2918 -14.5608 -4.2357

JOB |

Energies

Energy Value Units
SCF Done: -1554.30459144 Eh

Energy Value Units
HF -1554.3045914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7557 1.4146 -3.5595 4.2135

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2997 -176.7636 -158.0013 -10.2918 -14.5608 -4.2357

JOB |

Energies

Energy Value Units
SCF Done: -1554.30459144 Eh

Energy Value Units
HF -1554.3045914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7557 1.4146 -3.5595 4.2135

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2997 -176.7636 -158.0013 -10.2918 -14.5608 -4.2357

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1554.38272220 Eh

Energy Value Units
HF -1554.3827222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7828 1.3086 -3.4768 4.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8128 -175.8560 -158.0542 -9.9275 -14.1522 -4.2776

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