GENERAL INFO

Title: metconazole_cis_CONF27_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432130
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

JOB |

Energies

Energy Value Units
SCF Done: -1361.07878358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7501 -0.2541 2.7051 2.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4412 -139.2552 -137.2004 -2.2537 -3.4267 -4.7408

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Energies

Energy Value Units
SCF Done: -1361.07878358 Eh
Zero-point correction 0.369426 Eh
Thermal correction to Energy 0.389519 Eh
Thermal correction to Enthalpy 0.390463 Eh
Thermal correction to Gibbs Free Energy 0.319680 Eh
Sum of electronic and zero-point Energies -1360.709358 Eh
Sum of electronic and thermal Energies -1360.689265 Eh
Sum of electronic and thermal Enthalpies -1360.688320 Eh
Sum of electronic and thermal Free Energies -1360.759104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7501 -0.2541 2.7051 2.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4412 -139.2552 -137.2004 -2.2537 -3.4267 -4.7408

JOB |

Energies

Energy Value Units
SCF Done: -1361.07878358 Eh

Energy Value Units
HF -1361.0787836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7501 -0.2541 2.7051 2.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4412 -139.2552 -137.2004 -2.2537 -3.4267 -4.7408

JOB |

Energies

Energy Value Units
SCF Done: -1361.07878358 Eh

Energy Value Units
HF -1361.0787836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7501 -0.2541 2.7051 2.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4412 -139.2552 -137.2004 -2.2537 -3.4267 -4.7408

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1361.14117250 Eh

Energy Value Units
HF -1361.1411725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7622 -0.2704 2.5978 2.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1826 -138.9949 -136.8700 -2.1616 -3.4230 -4.6178

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