GENERAL INFO

Title: Amitraz_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344650
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H23N3
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: -902.434693027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6025 2.1542 0.0302 2.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9920 -120.9415 -129.6413 7.1522 -4.0904 -1.6595

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Energies

Energy Value Units
SCF Done: -902.434693027 Eh
Zero-point correction 0.377870 Eh
Thermal correction to Energy 0.400703 Eh
Thermal correction to Enthalpy 0.401647 Eh
Thermal correction to Gibbs Free Energy 0.322654 Eh
Sum of electronic and zero-point Energies -902.056823 Eh
Sum of electronic and thermal Energies -902.033990 Eh
Sum of electronic and thermal Enthalpies -902.033046 Eh
Sum of electronic and thermal Free Energies -902.112039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6025 2.1542 0.0302 2.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9920 -120.9415 -129.6413 7.1523 -4.0904 -1.6595

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Energies

Energy Value Units
SCF Done: -902.434693027 Eh

Energy Value Units
HF -902.434693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6025 2.1542 0.0302 2.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9920 -120.9415 -129.6413 7.1522 -4.0904 -1.6595

JOB |

Energies

Energy Value Units
SCF Done: -902.434693027 Eh

Energy Value Units
HF -902.434693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6025 2.1542 0.0302 2.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9920 -120.9415 -129.6413 7.1522 -4.0904 -1.6595

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -902.496855157 Eh

Energy Value Units
HF -902.4968552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5459 2.1975 0.0237 2.6869

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9478 -120.9519 -129.6040 6.9269 -3.8888 -1.6594

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