GENERAL INFO

Title: mepronil_CONF30_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424003
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H19NO2
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: -864.767685156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6651 -3.8050 1.3053 4.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1959 -120.5352 -121.3983 13.2910 -6.4655 3.8433

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Energies

Energy Value Units
SCF Done: -864.767685156 Eh
Zero-point correction 0.323332 Eh
Thermal correction to Energy 0.342238 Eh
Thermal correction to Enthalpy 0.343182 Eh
Thermal correction to Gibbs Free Energy 0.274306 Eh
Sum of electronic and zero-point Energies -864.444353 Eh
Sum of electronic and thermal Energies -864.425448 Eh
Sum of electronic and thermal Enthalpies -864.424503 Eh
Sum of electronic and thermal Free Energies -864.493380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6651 -3.8050 1.3053 4.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1959 -120.5352 -121.3983 13.2910 -6.4655 3.8433

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Energies

Energy Value Units
SCF Done: -864.767685156 Eh

Energy Value Units
HF -864.7676852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6651 -3.8050 1.3053 4.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1959 -120.5352 -121.3983 13.2910 -6.4655 3.8433

JOB |

Energies

Energy Value Units
SCF Done: -864.767685156 Eh

Energy Value Units
HF -864.7676852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6651 -3.8050 1.3053 4.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1959 -120.5352 -121.3983 13.2910 -6.4655 3.8433

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -864.826813263 Eh

Energy Value Units
HF -864.8268133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6417 -3.8560 1.3107 4.8544

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6720 -120.4834 -121.0682 12.7351 -6.2583 3.7792

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