GENERAL INFO

Title: Methoxyfenozide_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344591
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H28N2O3
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: -1190.79205146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5998 2.7388 -7.7959 11.2265

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1196 -140.1069 -161.1710 3.0759 2.1081 5.6207

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Energies

Energy Value Units
SCF Done: -1190.79205146 Eh
Zero-point correction 0.459897 Eh
Thermal correction to Energy 0.488358 Eh
Thermal correction to Enthalpy 0.489302 Eh
Thermal correction to Gibbs Free Energy 0.398041 Eh
Sum of electronic and zero-point Energies -1190.332155 Eh
Sum of electronic and thermal Energies -1190.303693 Eh
Sum of electronic and thermal Enthalpies -1190.302749 Eh
Sum of electronic and thermal Free Energies -1190.394010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5998 2.7388 -7.7959 11.2265

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1195 -140.1069 -161.1710 3.0759 2.1081 5.6207

JOB |

Energies

Energy Value Units
SCF Done: -1190.79205146 Eh

Energy Value Units
HF -1190.7920515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5998 2.7388 -7.7959 11.2265

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1196 -140.1069 -161.1710 3.0759 2.1081 5.6207

JOB |

Energies

Energy Value Units
SCF Done: -1190.79205146 Eh

Energy Value Units
HF -1190.7920515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5998 2.7388 -7.7959 11.2265

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1196 -140.1069 -161.1710 3.0759 2.1081 5.6207

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1190.87111062 Eh

Energy Value Units
HF -1190.8711106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5492 2.6104 -7.7154 11.1056

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8062 -140.2987 -160.9728 2.4633 2.4155 5.6768

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