GENERAL INFO

Title: Spirotetramat_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347129
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

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Energies

Energy Value Units
SCF Done: -1247.83447902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5566 4.3041 -0.2380 4.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3947 -182.8877 -161.8229 -6.9995 15.8936 -18.5354

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Energies

Energy Value Units
SCF Done: -1247.83447902 Eh
Zero-point correction 0.451262 Eh
Thermal correction to Energy 0.478310 Eh
Thermal correction to Enthalpy 0.479254 Eh
Thermal correction to Gibbs Free Energy 0.393023 Eh
Sum of electronic and zero-point Energies -1247.383217 Eh
Sum of electronic and thermal Energies -1247.356169 Eh
Sum of electronic and thermal Enthalpies -1247.355225 Eh
Sum of electronic and thermal Free Energies -1247.441456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5566 4.3041 -0.2380 4.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3947 -182.8877 -161.8229 -6.9995 15.8936 -18.5355

JOB |

Energies

Energy Value Units
SCF Done: -1247.83447902 Eh

Energy Value Units
HF -1247.834479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5566 4.3041 -0.2380 4.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3947 -182.8877 -161.8229 -6.9995 15.8936 -18.5355

JOB |

Energies

Energy Value Units
SCF Done: -1247.83447902 Eh

Energy Value Units
HF -1247.834479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5566 4.3041 -0.2380 4.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3947 -182.8877 -161.8229 -6.9995 15.8936 -18.5355

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1247.91817230 Eh

Energy Value Units
HF -1247.9181723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6576 4.1910 -0.3207 4.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0396 -182.5668 -161.5007 -6.8119 15.2586 -18.4308

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