GENERAL INFO

Title: metconazole_trans_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466108
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: -1361.50847794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6021 3.2831 1.3831 14.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8478 -125.4225 -114.6039 11.1240 0.9136 5.2764

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Energies

Energy Value Units
SCF Done: -1361.50847794 Eh
Zero-point correction 0.383061 Eh
Thermal correction to Energy 0.403281 Eh
Thermal correction to Enthalpy 0.404225 Eh
Thermal correction to Gibbs Free Energy 0.333823 Eh
Sum of electronic and zero-point Energies -1361.125417 Eh
Sum of electronic and thermal Energies -1361.105197 Eh
Sum of electronic and thermal Enthalpies -1361.104253 Eh
Sum of electronic and thermal Free Energies -1361.174655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6021 3.2831 1.3831 14.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8478 -125.4225 -114.6039 11.1240 0.9136 5.2764

JOB |

Energies

Energy Value Units
SCF Done: -1361.50847794 Eh

Energy Value Units
HF -1361.5084779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6021 3.2831 1.3831 14.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8478 -125.4225 -114.6039 11.1240 0.9136 5.2764

JOB |

Energies

Energy Value Units
SCF Done: -1361.50847794 Eh

Energy Value Units
HF -1361.5084779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6021 3.2831 1.3831 14.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8478 -125.4225 -114.6039 11.1240 0.9136 5.2764

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1361.57229487 Eh

Energy Value Units
HF -1361.5722949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6374 3.3852 1.4037 14.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4533 -124.7171 -114.5363 11.2652 1.0554 5.2207

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