GENERAL INFO

Title: metconazole_cis_CONF47_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465069
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: -1361.51094568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8215 3.7885 -1.3580 14.3956

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9045 -121.4936 -116.0782 13.5860 1.0988 -1.6861

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Energies

Energy Value Units
SCF Done: -1361.51094568 Eh
Zero-point correction 0.383064 Eh
Thermal correction to Energy 0.403268 Eh
Thermal correction to Enthalpy 0.404212 Eh
Thermal correction to Gibbs Free Energy 0.333842 Eh
Sum of electronic and zero-point Energies -1361.127882 Eh
Sum of electronic and thermal Energies -1361.107678 Eh
Sum of electronic and thermal Enthalpies -1361.106734 Eh
Sum of electronic and thermal Free Energies -1361.177103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8215 3.7885 -1.3580 14.3956

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9045 -121.4936 -116.0782 13.5860 1.0988 -1.6861

JOB |

Energies

Energy Value Units
SCF Done: -1361.51094568 Eh

Energy Value Units
HF -1361.5109457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8215 3.7885 -1.3580 14.3956

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9045 -121.4936 -116.0782 13.5860 1.0988 -1.6861

JOB |

Energies

Energy Value Units
SCF Done: -1361.51094568 Eh

Energy Value Units
HF -1361.5109457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8215 3.7885 -1.3580 14.3956

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9045 -121.4936 -116.0782 13.5860 1.0988 -1.6861

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1361.57468081 Eh

Energy Value Units
HF -1361.5746808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8409 3.8991 -1.3816 14.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5753 -120.8201 -115.9888 13.7068 1.0093 -1.7329

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