GENERAL INFO

Title: Amitraz_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344649
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

JOB |

Energies

Energy Value Units
SCF Done: -902.434692983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6029 2.1532 0.0312 2.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9992 -120.9368 -129.6429 -7.1545 4.0954 -1.6597

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Energies

Energy Value Units
SCF Done: -902.434692983 Eh
Zero-point correction 0.377862 Eh
Thermal correction to Energy 0.400703 Eh
Thermal correction to Enthalpy 0.401647 Eh
Thermal correction to Gibbs Free Energy 0.322521 Eh
Sum of electronic and zero-point Energies -902.056831 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 -902.112172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6029 2.1532 0.0312 2.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9992 -120.9368 -129.6429 -7.1545 4.0954 -1.6597

JOB |

Energies

Energy Value Units
SCF Done: -902.434692983 Eh

Energy Value Units
HF -902.434693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6029 2.1532 0.0312 2.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9992 -120.9368 -129.6429 -7.1545 4.0954 -1.6597

JOB |

Energies

Energy Value Units
SCF Done: -902.434692983 Eh

Energy Value Units
HF -902.434693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6029 2.1532 0.0312 2.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9992 -120.9368 -129.6429 -7.1545 4.0954 -1.6597

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -902.496855153 Eh

Energy Value Units
HF -902.4968552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5463 2.1966 0.0246 2.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9547 -120.9474 -129.6055 -6.9290 3.8935 -1.6595

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