GENERAL INFO

Title: Spiromesifen_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347156
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: -1195.86374954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7150 9.1871 2.8095 9.7589

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1238 -179.8494 -161.6828 -16.4742 -1.7265 1.9172

JOB |

Energies

Energy Value Units
SCF Done: -1195.86374954 Eh
Zero-point correction 0.482975 Eh
Thermal correction to Energy 0.510983 Eh
Thermal correction to Enthalpy 0.511927 Eh
Thermal correction to Gibbs Free Energy 0.422938 Eh
Sum of electronic and zero-point Energies -1195.380775 Eh
Sum of electronic and thermal Energies -1195.352766 Eh
Sum of electronic and thermal Enthalpies -1195.351822 Eh
Sum of electronic and thermal Free Energies -1195.440812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7150 9.1871 2.8095 9.7589

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1238 -179.8494 -161.6828 -16.4742 -1.7265 1.9172

JOB |

Energies

Energy Value Units
SCF Done: -1195.86374954 Eh

Energy Value Units
HF -1195.8637495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7150 9.1871 2.8095 9.7589

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1238 -179.8494 -161.6828 -16.4742 -1.7265 1.9172

JOB |

Energies

Energy Value Units
SCF Done: -1195.86374954 Eh

Energy Value Units
HF -1195.8637495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7150 9.1871 2.8095 9.7589

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1238 -179.8494 -161.6828 -16.4742 -1.7265 1.9172

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1195.94246505 Eh

Energy Value Units
HF -1195.942465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6129 9.1208 2.8568 9.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9854 -179.3419 -161.5850 -16.1482 -1.7755 1.9543

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