GENERAL INFO

Title: metconazole_trans_CONF26_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465079
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

JOB |

Energies

Energy Value Units
SCF Done: -1361.50825952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6570 2.8810 -0.7936 13.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2640 -121.4002 -117.7892 -12.8336 3.2793 -10.7148

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Energies

Energy Value Units
SCF Done: -1361.50825952 Eh
Zero-point correction 0.382296 Eh
Thermal correction to Energy 0.402624 Eh
Thermal correction to Enthalpy 0.403568 Eh
Thermal correction to Gibbs Free Energy 0.332306 Eh
Sum of electronic and zero-point Energies -1361.125964 Eh
Sum of electronic and thermal Energies -1361.105636 Eh
Sum of electronic and thermal Enthalpies -1361.104692 Eh
Sum of electronic and thermal Free Energies -1361.175954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6570 2.8810 -0.7936 13.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2641 -121.4002 -117.7892 -12.8336 3.2793 -10.7148

JOB |

Energies

Energy Value Units
SCF Done: -1361.50825952 Eh

Energy Value Units
HF -1361.5082595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6570 2.8810 -0.7936 13.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2640 -121.4002 -117.7892 -12.8336 3.2793 -10.7148

JOB |

Energies

Energy Value Units
SCF Done: -1361.50825952 Eh

Energy Value Units
HF -1361.5082595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6570 2.8810 -0.7936 13.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2640 -121.4002 -117.7892 -12.8336 3.2793 -10.7148

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1361.57186120 Eh

Energy Value Units
HF -1361.5718612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7016 2.9885 -0.8042 14.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7970 -120.7787 -117.6099 -13.0359 3.4492 -10.3983

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