GENERAL INFO

Title: Spiromesifen_CONF30_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347155
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: -1195.86288446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9292 6.9985 3.3038 10.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3914 -180.5046 -159.1230 -15.5556 -0.4854 2.4201

JOB |

Energies

Energy Value Units
SCF Done: -1195.86288446 Eh
Zero-point correction 0.483097 Eh
Thermal correction to Energy 0.510926 Eh
Thermal correction to Enthalpy 0.511870 Eh
Thermal correction to Gibbs Free Energy 0.423686 Eh
Sum of electronic and zero-point Energies -1195.379788 Eh
Sum of electronic and thermal Energies -1195.351959 Eh
Sum of electronic and thermal Enthalpies -1195.351014 Eh
Sum of electronic and thermal Free Energies -1195.439199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9292 6.9985 3.3038 10.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3914 -180.5046 -159.1230 -15.5556 -0.4854 2.4201

JOB |

Energies

Energy Value Units
SCF Done: -1195.86288446 Eh

Energy Value Units
HF -1195.8628845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9292 6.9985 3.3038 10.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3914 -180.5046 -159.1230 -15.5556 -0.4854 2.4201

JOB |

Energies

Energy Value Units
SCF Done: -1195.86288446 Eh

Energy Value Units
HF -1195.8628845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9292 6.9985 3.3038 10.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3914 -180.5046 -159.1230 -15.5556 -0.4854 2.4201

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1195.94163727 Eh

Energy Value Units
HF -1195.9416373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9592 6.8714 3.3368 10.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5291 -179.8414 -159.0619 -15.3316 -0.4807 2.3592

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