GENERAL INFO

Title: Spiromesifen_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347152
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C23H30O4
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: -1195.86374968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7140 9.1856 2.8119 9.7580

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1187 -179.8549 -161.6828 16.4701 1.7337 1.9157

JOB |

Energies

Energy Value Units
SCF Done: -1195.86374968 Eh
Zero-point correction 0.482972 Eh
Thermal correction to Energy 0.510981 Eh
Thermal correction to Enthalpy 0.511926 Eh
Thermal correction to Gibbs Free Energy 0.422934 Eh
Sum of electronic and zero-point Energies -1195.380778 Eh
Sum of electronic and thermal Energies -1195.352768 Eh
Sum of electronic and thermal Enthalpies -1195.351824 Eh
Sum of electronic and thermal Free Energies -1195.440815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7140 9.1856 2.8119 9.7580

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1187 -179.8549 -161.6828 16.4701 1.7337 1.9157

JOB |

Energies

Energy Value Units
SCF Done: -1195.86374968 Eh

Energy Value Units
HF -1195.8637497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7140 9.1856 2.8119 9.7580

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1187 -179.8549 -161.6828 16.4701 1.7337 1.9157

JOB |

Energies

Energy Value Units
SCF Done: -1195.86374968 Eh

Energy Value Units
HF -1195.8637497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7140 9.1856 2.8119 9.7580

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1187 -179.8549 -161.6828 16.4701 1.7337 1.9157

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1195.94246580 Eh

Energy Value Units
HF -1195.9424658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6119 9.1192 2.8591 9.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9804 -179.3473 -161.5849 16.1440 1.7827 1.9530

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