GENERAL INFO

Title: Pyrimidifen_CONF463_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346401
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: -1554.30464161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9075 1.8115 -3.3214 4.2369

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3382 -175.6439 -159.0990 8.2438 15.2837 -6.1987

JOB |

Energies

Energy Value Units
SCF Done: -1554.30464161 Eh
Zero-point correction 0.455809 Eh
Thermal correction to Energy 0.482816 Eh
Thermal correction to Enthalpy 0.483760 Eh
Thermal correction to Gibbs Free Energy 0.397735 Eh
Sum of electronic and zero-point Energies -1553.848832 Eh
Sum of electronic and thermal Energies -1553.821826 Eh
Sum of electronic and thermal Enthalpies -1553.820882 Eh
Sum of electronic and thermal Free Energies -1553.906907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9075 1.8115 -3.3214 4.2369

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3382 -175.6439 -159.0990 8.2438 15.2837 -6.1987

JOB |

Energies

Energy Value Units
SCF Done: -1554.30464161 Eh

Energy Value Units
HF -1554.3046416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9075 1.8115 -3.3214 4.2369

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3382 -175.6439 -159.0990 8.2438 15.2837 -6.1987

JOB |

Energies

Energy Value Units
SCF Done: -1554.30464161 Eh

Energy Value Units
HF -1554.3046416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9075 1.8115 -3.3214 4.2369

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3382 -175.6439 -159.0990 8.2438 15.2837 -6.1987

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1554.38276450 Eh

Energy Value Units
HF -1554.3827645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9342 1.6982 -3.2491 4.1450

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8658 -174.7307 -159.1442 7.9396 14.8206 -6.1465

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