GENERAL INFO

Title: isopyrazam_syn_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424043
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H23F2N3O
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: -1215.54985803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0175 -2.8107 3.2082 5.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6292 -160.8506 -161.0269 -2.6141 -2.4760 2.8495

JOB |

Energies

Energy Value Units
SCF Done: -1215.54985803 Eh
Zero-point correction 0.402794 Eh
Thermal correction to Energy 0.426444 Eh
Thermal correction to Enthalpy 0.427389 Eh
Thermal correction to Gibbs Free Energy 0.347299 Eh
Sum of electronic and zero-point Energies -1215.147064 Eh
Sum of electronic and thermal Energies -1215.123414 Eh
Sum of electronic and thermal Enthalpies -1215.122469 Eh
Sum of electronic and thermal Free Energies -1215.202559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0175 -2.8107 3.2082 5.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6292 -160.8506 -161.0269 -2.6141 -2.4761 2.8495

JOB |

Energies

Energy Value Units
SCF Done: -1215.54985803 Eh

Energy Value Units
HF -1215.549858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0175 -2.8107 3.2082 5.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6292 -160.8506 -161.0269 -2.6141 -2.4761 2.8495

JOB |

Energies

Energy Value Units
SCF Done: -1215.54985803 Eh

Energy Value Units
HF -1215.549858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0175 -2.8107 3.2082 5.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6292 -160.8506 -161.0269 -2.6141 -2.4761 2.8495

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1215.62723364 Eh

Energy Value Units
HF -1215.6272336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9075 -2.8577 3.2186 5.8133

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4577 -160.8437 -160.3282 -2.7452 -2.4064 2.9334

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