GENERAL INFO

Title: Spirotetramat_CONF61_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347122
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: -1247.82840892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1622 9.6323 -0.2790 9.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4729 -167.5725 -157.8298 -5.3859 -7.4988 -0.4794

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Energies

Energy Value Units
SCF Done: -1247.82840892 Eh
Zero-point correction 0.450843 Eh
Thermal correction to Energy 0.478114 Eh
Thermal correction to Enthalpy 0.479059 Eh
Thermal correction to Gibbs Free Energy 0.390565 Eh
Sum of electronic and zero-point Energies -1247.377566 Eh
Sum of electronic and thermal Energies -1247.350295 Eh
Sum of electronic and thermal Enthalpies -1247.349350 Eh
Sum of electronic and thermal Free Energies -1247.437844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1622 9.6323 -0.2790 9.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4729 -167.5725 -157.8298 -5.3859 -7.4988 -0.4794

JOB |

Energies

Energy Value Units
SCF Done: -1247.82840892 Eh

Energy Value Units
HF -1247.8284089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1622 9.6323 -0.2790 9.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4729 -167.5725 -157.8298 -5.3859 -7.4988 -0.4794

JOB |

Energies

Energy Value Units
SCF Done: -1247.82840892 Eh

Energy Value Units
HF -1247.8284089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1622 9.6323 -0.2790 9.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4729 -167.5725 -157.8298 -5.3859 -7.4988 -0.4794

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1247.91160221 Eh

Energy Value Units
HF -1247.9116022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2716 9.5435 -0.0850 9.8105

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8595 -167.0715 -157.7270 -5.6711 -7.1657 -0.2516

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