GENERAL INFO

Title: Pyrimidifen_CONF275_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346407
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

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Energies

Energy Value Units
SCF Done: -1554.31140341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5113 -3.0196 -3.3515 4.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3990 -166.2496 -158.4696 -4.0741 -14.3182 2.9784

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Energies

Energy Value Units
SCF Done: -1554.31140341 Eh
Zero-point correction 0.455388 Eh
Thermal correction to Energy 0.482784 Eh
Thermal correction to Enthalpy 0.483728 Eh
Thermal correction to Gibbs Free Energy 0.395215 Eh
Sum of electronic and zero-point Energies -1553.856016 Eh
Sum of electronic and thermal Energies -1553.828620 Eh
Sum of electronic and thermal Enthalpies -1553.827676 Eh
Sum of electronic and thermal Free Energies -1553.916189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5113 -3.0196 -3.3515 4.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3990 -166.2496 -158.4696 -4.0741 -14.3182 2.9784

JOB |

Energies

Energy Value Units
SCF Done: -1554.31140341 Eh

Energy Value Units
HF -1554.3114034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5113 -3.0196 -3.3515 4.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3990 -166.2496 -158.4696 -4.0741 -14.3182 2.9784

JOB |

Energies

Energy Value Units
SCF Done: -1554.31140341 Eh

Energy Value Units
HF -1554.3114034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5113 -3.0196 -3.3515 4.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3990 -166.2496 -158.4696 -4.0741 -14.3182 2.9784

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1554.39010300 Eh

Energy Value Units
HF -1554.390103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5545 -2.9496 -3.2619 4.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2982 -165.5219 -158.5246 -4.3549 -14.0177 2.7844

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