GENERAL INFO

Title: Pyrimidifen_CONF225_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346408
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1554.31125168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1782 0.1223 -1.5302 1.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6081 -176.3561 -160.7383 -8.1267 -6.5498 2.3378

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Energies

Energy Value Units
SCF Done: -1554.31125168 Eh
Zero-point correction 0.455376 Eh
Thermal correction to Energy 0.482577 Eh
Thermal correction to Enthalpy 0.483522 Eh
Thermal correction to Gibbs Free Energy 0.396772 Eh
Sum of electronic and zero-point Energies -1553.855876 Eh
Sum of electronic and thermal Energies -1553.828674 Eh
Sum of electronic and thermal Enthalpies -1553.827730 Eh
Sum of electronic and thermal Free Energies -1553.914479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1782 0.1223 -1.5302 1.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6080 -176.3561 -160.7383 -8.1267 -6.5498 2.3378

JOB |

Energies

Energy Value Units
SCF Done: -1554.31125168 Eh

Energy Value Units
HF -1554.3112517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1782 0.1223 -1.5302 1.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6081 -176.3561 -160.7383 -8.1267 -6.5498 2.3378

JOB |

Energies

Energy Value Units
SCF Done: -1554.31125168 Eh

Energy Value Units
HF -1554.3112517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1782 0.1223 -1.5302 1.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6081 -176.3561 -160.7383 -8.1267 -6.5498 2.3378

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1554.38992119 Eh

Energy Value Units
HF -1554.3899212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0942 -0.0139 -1.5672 1.9114

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6437 -175.3900 -160.5816 -8.0822 -6.5051 2.1137

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