GENERAL INFO

Title: Spirotetramat_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347130
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: -1247.83439403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4303 8.4969 -0.1349 8.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4707 -172.6964 -159.1938 -4.4680 -7.0975 0.2043

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Energies

Energy Value Units
SCF Done: -1247.83439403 Eh
Zero-point correction 0.451248 Eh
Thermal correction to Energy 0.478309 Eh
Thermal correction to Enthalpy 0.479253 Eh
Thermal correction to Gibbs Free Energy 0.392405 Eh
Sum of electronic and zero-point Energies -1247.383146 Eh
Sum of electronic and thermal Energies -1247.356085 Eh
Sum of electronic and thermal Enthalpies -1247.355141 Eh
Sum of electronic and thermal Free Energies -1247.441989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4303 8.4969 -0.1349 8.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4707 -172.6964 -159.1938 -4.4680 -7.0975 0.2043

JOB |

Energies

Energy Value Units
SCF Done: -1247.83439403 Eh

Energy Value Units
HF -1247.834394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4303 8.4969 -0.1349 8.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4707 -172.6964 -159.1938 -4.4680 -7.0975 0.2043

JOB |

Energies

Energy Value Units
SCF Done: -1247.83439403 Eh

Energy Value Units
HF -1247.834394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4303 8.4969 -0.1349 8.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4707 -172.6964 -159.1938 -4.4680 -7.0975 0.2043

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1247.91820925 Eh

Energy Value Units
HF -1247.9182092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5350 8.4095 0.0495 8.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8770 -172.2821 -159.0517 -4.7067 -6.7204 0.4183

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