GENERAL INFO

Title: triadimenol_RR_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466172
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C14H19ClN3O2
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: 1 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: -1319.97912208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8362 8.9388 1.8118 10.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2506 -78.6365 -113.4617 -4.1788 2.5529 7.2074

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Energies

Energy Value Units
SCF Done: -1319.97912208 Eh
Zero-point correction 0.321430 Eh
Thermal correction to Energy 0.340733 Eh
Thermal correction to Enthalpy 0.341677 Eh
Thermal correction to Gibbs Free Energy 0.272330 Eh
Sum of electronic and zero-point Energies -1319.657692 Eh
Sum of electronic and thermal Energies -1319.638389 Eh
Sum of electronic and thermal Enthalpies -1319.637445 Eh
Sum of electronic and thermal Free Energies -1319.706792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8362 8.9388 1.8118 10.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2506 -78.6365 -113.4617 -4.1788 2.5529 7.2074

JOB |

Energies

Energy Value Units
SCF Done: -1319.97912208 Eh

Energy Value Units
HF -1319.9791221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8362 8.9388 1.8118 10.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2506 -78.6365 -113.4617 -4.1788 2.5529 7.2074

JOB |

Energies

Energy Value Units
SCF Done: -1319.97912208 Eh

Energy Value Units
HF -1319.9791221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8362 8.9388 1.8118 10.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2506 -78.6365 -113.4617 -4.1788 2.5529 7.2074

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1320.04287183 Eh

Energy Value Units
HF -1320.0428718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8971 8.8978 1.8843 10.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9036 -78.4795 -113.1081 -4.3688 2.4161 6.9512

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