GENERAL INFO

Title: Spirotetramat_CONF61_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347127
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1247.83373492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9768 8.7248 -0.3673 8.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6742 -166.7320 -158.4151 -5.0960 -6.6797 -0.5422

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Energies

Energy Value Units
SCF Done: -1247.83373492 Eh
Zero-point correction 0.451161 Eh
Thermal correction to Energy 0.478413 Eh
Thermal correction to Enthalpy 0.479357 Eh
Thermal correction to Gibbs Free Energy 0.391160 Eh
Sum of electronic and zero-point Energies -1247.382574 Eh
Sum of electronic and thermal Energies -1247.355322 Eh
Sum of electronic and thermal Enthalpies -1247.354378 Eh
Sum of electronic and thermal Free Energies -1247.442575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9768 8.7248 -0.3673 8.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6742 -166.7320 -158.4151 -5.0960 -6.6797 -0.5422

JOB |

Energies

Energy Value Units
SCF Done: -1247.83373492 Eh

Energy Value Units
HF -1247.8337349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9768 8.7248 -0.3673 8.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6742 -166.7320 -158.4151 -5.0960 -6.6797 -0.5422

JOB |

Energies

Energy Value Units
SCF Done: -1247.83373492 Eh

Energy Value Units
HF -1247.8337349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9768 8.7248 -0.3673 8.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6742 -166.7320 -158.4151 -5.0960 -6.6797 -0.5422

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1247.91744884 Eh

Energy Value Units
HF -1247.9174488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0655 8.6304 -0.1799 8.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9899 -166.2661 -158.3082 -5.3933 -6.3446 -0.3448

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