GENERAL INFO

Title: Pyrimidifen_CONF376_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346402
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: -1554.30612655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5734 1.3040 3.4509 4.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7457 -179.9381 -160.5766 1.7192 3.1443 -2.2391

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Energies

Energy Value Units
SCF Done: -1554.30612655 Eh
Zero-point correction 0.456294 Eh
Thermal correction to Energy 0.483274 Eh
Thermal correction to Enthalpy 0.484219 Eh
Thermal correction to Gibbs Free Energy 0.398290 Eh
Sum of electronic and zero-point Energies -1553.849832 Eh
Sum of electronic and thermal Energies -1553.822852 Eh
Sum of electronic and thermal Enthalpies -1553.821908 Eh
Sum of electronic and thermal Free Energies -1553.907836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5734 1.3040 3.4509 4.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7457 -179.9381 -160.5766 1.7192 3.1443 -2.2391

JOB |

Energies

Energy Value Units
SCF Done: -1554.30612655 Eh

Energy Value Units
HF -1554.3061265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5734 1.3040 3.4509 4.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7457 -179.9381 -160.5766 1.7192 3.1443 -2.2391

JOB |

Energies

Energy Value Units
SCF Done: -1554.30612655 Eh

Energy Value Units
HF -1554.3061265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5734 1.3040 3.4509 4.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7457 -179.9381 -160.5766 1.7192 3.1443 -2.2391

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1554.38410217 Eh

Energy Value Units
HF -1554.3841022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6057 1.1857 3.4285 3.9672

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0981 -178.9660 -160.4981 1.6717 2.8792 -1.9635

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