GENERAL INFO

Title: Methoxyfenozide_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344590
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: -1190.79327252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8431 -4.2119 7.1122 11.3946

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5506 -142.5608 -165.2507 12.0852 -1.2285 -8.8755

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Energies

Energy Value Units
SCF Done: -1190.79327252 Eh
Zero-point correction 0.460253 Eh
Thermal correction to Energy 0.488435 Eh
Thermal correction to Enthalpy 0.489379 Eh
Thermal correction to Gibbs Free Energy 0.400784 Eh
Sum of electronic and zero-point Energies -1190.333019 Eh
Sum of electronic and thermal Energies -1190.304837 Eh
Sum of electronic and thermal Enthalpies -1190.303893 Eh
Sum of electronic and thermal Free Energies -1190.392489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8431 -4.2118 7.1122 11.3946

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5506 -142.5608 -165.2507 12.0852 -1.2285 -8.8755

JOB |

Energies

Energy Value Units
SCF Done: -1190.79327252 Eh

Energy Value Units
HF -1190.7932725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8431 -4.2119 7.1122 11.3946

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5506 -142.5608 -165.2507 12.0852 -1.2285 -8.8755

JOB |

Energies

Energy Value Units
SCF Done: -1190.79327252 Eh

Energy Value Units
HF -1190.7932725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8431 -4.2119 7.1122 11.3946

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5506 -142.5608 -165.2507 12.0852 -1.2285 -8.8755

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1190.87235893 Eh

Energy Value Units
HF -1190.8723589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7598 -4.0687 7.0391 11.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7404 -142.8173 -164.9632 12.2278 -1.5690 -8.6391

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