GENERAL INFO

Title: Pyrimidifen_CONF560_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346400
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: -1554.30604782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1234 -0.6311 -1.8120 2.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6817 -172.0394 -154.6965 15.1201 15.4307 4.6828

JOB |

Energies

Energy Value Units
SCF Done: -1554.30604782 Eh
Zero-point correction 0.456092 Eh
Thermal correction to Energy 0.482957 Eh
Thermal correction to Enthalpy 0.483902 Eh
Thermal correction to Gibbs Free Energy 0.398793 Eh
Sum of electronic and zero-point Energies -1553.849955 Eh
Sum of electronic and thermal Energies -1553.823090 Eh
Sum of electronic and thermal Enthalpies -1553.822146 Eh
Sum of electronic and thermal Free Energies -1553.907254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1234 -0.6311 -1.8120 2.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6817 -172.0394 -154.6965 15.1201 15.4307 4.6828

JOB |

Energies

Energy Value Units
SCF Done: -1554.30604782 Eh

Energy Value Units
HF -1554.3060478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1234 -0.6311 -1.8120 2.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6817 -172.0394 -154.6965 15.1202 15.4307 4.6828

JOB |

Energies

Energy Value Units
SCF Done: -1554.30604782 Eh

Energy Value Units
HF -1554.3060478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1234 -0.6311 -1.8120 2.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6817 -172.0394 -154.6965 15.1202 15.4307 4.6828

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1554.38436342 Eh

Energy Value Units
HF -1554.3843634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0004 -0.6985 -1.8012 2.7810

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5263 -171.3452 -154.5831 14.9109 15.0624 4.3404

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