GENERAL INFO

Title: Spiromesifen_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347153
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
1.7141 9.1857 2.8119 9.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1186 -179.8553 -161.6827 -16.4698 -1.7339 1.9155

JOB |

Energies

Energy Value Units
SCF Done: -1195.86374968 Eh
Zero-point correction 0.482971 Eh
Thermal correction to Energy 0.510981 Eh
Thermal correction to Enthalpy 0.511926 Eh
Thermal correction to Gibbs Free Energy 0.422931 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 -1195.440819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7141 9.1857 2.8119 9.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1187 -179.8553 -161.6827 -16.4698 -1.7339 1.9155

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
1.7141 9.1857 2.8119 9.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1186 -179.8553 -161.6827 -16.4698 -1.7339 1.9155

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
1.7141 9.1857 2.8119 9.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1186 -179.8553 -161.6827 -16.4698 -1.7339 1.9155

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1195.94246570 Eh

Energy Value Units
HF -1195.9424657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6120 9.1194 2.8591 9.6921

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9804 -179.3477 -161.5849 -16.1438 -1.7828 1.9527

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