GENERAL INFO

Title: Spirotetramat_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347125
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: -1247.82940725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4317 9.3712 -0.1266 9.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4009 -173.7434 -158.9211 -5.1162 -7.8335 0.8531

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Energies

Energy Value Units
SCF Done: -1247.82940725 Eh
Zero-point correction 0.450790 Eh
Thermal correction to Energy 0.477963 Eh
Thermal correction to Enthalpy 0.478908 Eh
Thermal correction to Gibbs Free Energy 0.391269 Eh
Sum of electronic and zero-point Energies -1247.378617 Eh
Sum of electronic and thermal Energies -1247.351444 Eh
Sum of electronic and thermal Enthalpies -1247.350500 Eh
Sum of electronic and thermal Free Energies -1247.438139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4317 9.3712 -0.1266 9.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4009 -173.7434 -158.9211 -5.1162 -7.8335 0.8531

JOB |

Energies

Energy Value Units
SCF Done: -1247.82940725 Eh

Energy Value Units
HF -1247.8294073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4317 9.3712 -0.1266 9.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4009 -173.7434 -158.9211 -5.1162 -7.8335 0.8531

JOB |

Energies

Energy Value Units
SCF Done: -1247.82940725 Eh

Energy Value Units
HF -1247.8294073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4317 9.3712 -0.1266 9.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4009 -173.7434 -158.9211 -5.1162 -7.8335 0.8531

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1247.91268550 Eh

Energy Value Units
HF -1247.9126855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5448 9.2989 0.0680 9.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7949 -173.2936 -158.7793 -5.3589 -7.4813 1.0868

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