GENERAL INFO

Title: Spirotetramat_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347124
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: -1247.82922123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0270 9.2196 -0.3336 9.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4484 -170.9624 -158.2450 -5.8319 -7.5352 1.6807

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Energies

Energy Value Units
SCF Done: -1247.82922123 Eh
Zero-point correction 0.450807 Eh
Thermal correction to Energy 0.478010 Eh
Thermal correction to Enthalpy 0.478954 Eh
Thermal correction to Gibbs Free Energy 0.391018 Eh
Sum of electronic and zero-point Energies -1247.378414 Eh
Sum of electronic and thermal Energies -1247.351211 Eh
Sum of electronic and thermal Enthalpies -1247.350267 Eh
Sum of electronic and thermal Free Energies -1247.438203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0270 9.2196 -0.3336 9.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4484 -170.9624 -158.2450 -5.8319 -7.5352 1.6807

JOB |

Energies

Energy Value Units
SCF Done: -1247.82922123 Eh

Energy Value Units
HF -1247.8292212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0270 9.2196 -0.3336 9.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4484 -170.9624 -158.2450 -5.8319 -7.5352 1.6807

JOB |

Energies

Energy Value Units
SCF Done: -1247.82922123 Eh

Energy Value Units
HF -1247.8292212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0270 9.2196 -0.3336 9.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4484 -170.9624 -158.2450 -5.8319 -7.5352 1.6807

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1247.91250116 Eh

Energy Value Units
HF -1247.9125012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1633 9.1398 -0.1498 9.2147

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9141 -170.4817 -158.1134 -6.0522 -7.1691 1.8868

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