GENERAL INFO

Title: Pyrimidifen_CONF275_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346403
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: -1554.30480126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1545 -3.3586 -3.6360 4.9523

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6844 -165.1472 -157.6529 -3.6412 -15.6094 3.8049

JOB |

Energies

Energy Value Units
SCF Done: -1554.30480126 Eh
Zero-point correction 0.455846 Eh
Thermal correction to Energy 0.482954 Eh
Thermal correction to Enthalpy 0.483898 Eh
Thermal correction to Gibbs Free Energy 0.397063 Eh
Sum of electronic and zero-point Energies -1553.848956 Eh
Sum of electronic and thermal Energies -1553.821848 Eh
Sum of electronic and thermal Enthalpies -1553.820903 Eh
Sum of electronic and thermal Free Energies -1553.907738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1545 -3.3586 -3.6360 4.9523

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6844 -165.1472 -157.6529 -3.6412 -15.6094 3.8049

JOB |

Energies

Energy Value Units
SCF Done: -1554.30480126 Eh

Energy Value Units
HF -1554.3048013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1545 -3.3586 -3.6360 4.9523

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6844 -165.1472 -157.6529 -3.6412 -15.6094 3.8049

JOB |

Energies

Energy Value Units
SCF Done: -1554.30480126 Eh

Energy Value Units
HF -1554.3048013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1545 -3.3586 -3.6360 4.9523

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6844 -165.1472 -157.6529 -3.6412 -15.6094 3.8049

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1554.38304084 Eh

Energy Value Units
HF -1554.3830408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2104 -3.2861 -3.5499 4.8420

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4716 -164.4621 -157.6847 -3.9316 -15.3181 3.5834

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