GENERAL INFO

Title: Spirotetramat_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347126
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H27NO5
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: -1247.82897652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1550 5.2009 -0.5124 5.3522

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7686 -188.3362 -155.4052 2.8880 -19.0593 -14.5164

JOB |

Energies

Energy Value Units
SCF Done: -1247.82897652 Eh
Zero-point correction 0.450741 Eh
Thermal correction to Energy 0.477869 Eh
Thermal correction to Enthalpy 0.478814 Eh
Thermal correction to Gibbs Free Energy 0.391941 Eh
Sum of electronic and zero-point Energies -1247.378235 Eh
Sum of electronic and thermal Energies -1247.351107 Eh
Sum of electronic and thermal Enthalpies -1247.350163 Eh
Sum of electronic and thermal Free Energies -1247.437035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1550 5.2009 -0.5124 5.3522

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7685 -188.3362 -155.4052 2.8880 -19.0593 -14.5164

JOB |

Energies

Energy Value Units
SCF Done: -1247.82897652 Eh

Energy Value Units
HF -1247.8289765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1550 5.2009 -0.5124 5.3522

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7685 -188.3362 -155.4052 2.8880 -19.0593 -14.5164

JOB |

Energies

Energy Value Units
SCF Done: -1247.82897652 Eh

Energy Value Units
HF -1247.8289765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1550 5.2009 -0.5124 5.3522

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7685 -188.3362 -155.4052 2.8880 -19.0593 -14.5164

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1247.91214966 Eh

Energy Value Units
HF -1247.9121497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2695 5.0978 -0.5980 5.2874

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2608 -188.0174 -155.2104 2.7768 -18.4284 -14.4848

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