GENERAL INFO

Title: metconazole_trans_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432118
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H22ClN3O
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: -1361.07435313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4064 -1.8607 -3.6099 5.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4317 -154.6609 -133.4873 -3.8709 -10.1243 3.9351

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Energies

Energy Value Units
SCF Done: -1361.07435313 Eh
Zero-point correction 0.369376 Eh
Thermal correction to Energy 0.389589 Eh
Thermal correction to Enthalpy 0.390533 Eh
Thermal correction to Gibbs Free Energy 0.319310 Eh
Sum of electronic and zero-point Energies -1360.704977 Eh
Sum of electronic and thermal Energies -1360.684765 Eh
Sum of electronic and thermal Enthalpies -1360.683820 Eh
Sum of electronic and thermal Free Energies -1360.755044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4064 -1.8607 -3.6099 5.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4317 -154.6609 -133.4873 -3.8709 -10.1243 3.9351

JOB |

Energies

Energy Value Units
SCF Done: -1361.07435313 Eh

Energy Value Units
HF -1361.0743531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4064 -1.8607 -3.6099 5.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4317 -154.6609 -133.4873 -3.8709 -10.1243 3.9351

JOB |

Energies

Energy Value Units
SCF Done: -1361.07435313 Eh

Energy Value Units
HF -1361.0743531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4064 -1.8607 -3.6099 5.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4317 -154.6609 -133.4873 -3.8709 -10.1243 3.9351

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1361.13686393 Eh

Energy Value Units
HF -1361.1368639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4362 -1.8374 -3.5099 5.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3259 -154.0897 -133.2780 -3.8998 -9.8650 3.8375

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