GENERAL INFO

Title: fenpropimorph_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432326
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H33NO
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: -912.302346049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8476 -1.8567 0.0505 2.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8833 -149.1560 -133.3279 7.4981 5.1503 -7.0976

JOB |

Energies

Energy Value Units
SCF Done: -912.302346049 Eh
Zero-point correction 0.495086 Eh
Thermal correction to Energy 0.518363 Eh
Thermal correction to Enthalpy 0.519307 Eh
Thermal correction to Gibbs Free Energy 0.442639 Eh
Sum of electronic and zero-point Energies -911.807260 Eh
Sum of electronic and thermal Energies -911.783983 Eh
Sum of electronic and thermal Enthalpies -911.783039 Eh
Sum of electronic and thermal Free Energies -911.859707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8476 -1.8567 0.0505 2.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8833 -149.1560 -133.3279 7.4981 5.1503 -7.0976

JOB |

Energies

Energy Value Units
SCF Done: -912.302346049 Eh

Energy Value Units
HF -912.302346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8476 -1.8567 0.0505 2.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8833 -149.1561 -133.3279 7.4981 5.1503 -7.0976

JOB |

Energies

Energy Value Units
SCF Done: -912.302346049 Eh

Energy Value Units
HF -912.302346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8476 -1.8567 0.0505 2.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8833 -149.1561 -133.3279 7.4981 5.1503 -7.0976

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -912.359302509 Eh

Energy Value Units
HF -912.3593025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7902 -1.7891 0.0581 1.9567

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1294 -148.6906 -133.4322 7.2417 4.9490 -6.8603

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