GENERAL INFO

Title: Methoxyfenozide_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344592
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: -1190.79207017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6768 2.7183 -7.8042 11.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4376 -140.1590 -161.1528 3.4113 2.3423 5.6043

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Energies

Energy Value Units
SCF Done: -1190.79207017 Eh
Zero-point correction 0.459957 Eh
Thermal correction to Energy 0.488368 Eh
Thermal correction to Enthalpy 0.489312 Eh
Thermal correction to Gibbs Free Energy 0.398677 Eh
Sum of electronic and zero-point Energies -1190.332113 Eh
Sum of electronic and thermal Energies -1190.303702 Eh
Sum of electronic and thermal Enthalpies -1190.302758 Eh
Sum of electronic and thermal Free Energies -1190.393393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6768 2.7183 -7.8042 11.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4376 -140.1590 -161.1528 3.4113 2.3423 5.6043

JOB |

Energies

Energy Value Units
SCF Done: -1190.79207017 Eh

Energy Value Units
HF -1190.7920702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6768 2.7183 -7.8042 11.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4376 -140.1590 -161.1528 3.4113 2.3423 5.6043

JOB |

Energies

Energy Value Units
SCF Done: -1190.79207017 Eh

Energy Value Units
HF -1190.7920702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6768 2.7183 -7.8042 11.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4376 -140.1590 -161.1528 3.4113 2.3423 5.6043

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1190.87112855 Eh

Energy Value Units
HF -1190.8711285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6227 2.5888 -7.7246 11.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1103 -140.3582 -160.9642 2.7847 2.6322 5.6579

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