GENERAL INFO

Title: metconazole_cis_CONF51_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465072
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C17H23ClN3O
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

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Energies

Energy Value Units
SCF Done: -1361.51088498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7945 4.0780 -1.4018 14.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1851 -119.6114 -117.0536 14.0309 1.0821 -1.4855

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Energies

Energy Value Units
SCF Done: -1361.51088498 Eh
Zero-point correction 0.383162 Eh
Thermal correction to Energy 0.403357 Eh
Thermal correction to Enthalpy 0.404301 Eh
Thermal correction to Gibbs Free Energy 0.333864 Eh
Sum of electronic and zero-point Energies -1361.127723 Eh
Sum of electronic and thermal Energies -1361.107528 Eh
Sum of electronic and thermal Enthalpies -1361.106584 Eh
Sum of electronic and thermal Free Energies -1361.177021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7945 4.0780 -1.4018 14.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1851 -119.6114 -117.0536 14.0309 1.0821 -1.4855

JOB |

Energies

Energy Value Units
SCF Done: -1361.51088498 Eh

Energy Value Units
HF -1361.510885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7945 4.0780 -1.4018 14.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1851 -119.6114 -117.0536 14.0309 1.0821 -1.4855

JOB |

Energies

Energy Value Units
SCF Done: -1361.51088498 Eh

Energy Value Units
HF -1361.510885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7945 4.0780 -1.4018 14.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1851 -119.6114 -117.0536 14.0309 1.0821 -1.4855

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1361.57466144 Eh

Energy Value Units
HF -1361.5746614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8078 4.1899 -1.4257 14.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8712 -118.9741 -116.9356 14.1356 0.9985 -1.5503

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