GENERAL INFO

Title: metconazole_trans_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466113
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: -1361.51604251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.3195 -4.3243 3.3382 22.9783

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2002 -127.4978 -123.5079 29.8491 -14.8895 -1.3953

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Energies

Energy Value Units
SCF Done: -1361.51604251 Eh
Zero-point correction 0.382345 Eh
Thermal correction to Energy 0.402906 Eh
Thermal correction to Enthalpy 0.403850 Eh
Thermal correction to Gibbs Free Energy 0.332143 Eh
Sum of electronic and zero-point Energies -1361.133698 Eh
Sum of electronic and thermal Energies -1361.113136 Eh
Sum of electronic and thermal Enthalpies -1361.112192 Eh
Sum of electronic and thermal Free Energies -1361.183900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.3195 -4.3243 3.3382 22.9783

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2002 -127.4978 -123.5080 29.8491 -14.8894 -1.3953

JOB |

Energies

Energy Value Units
SCF Done: -1361.51604251 Eh

Energy Value Units
HF -1361.5160425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.3195 -4.3243 3.3382 22.9783

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2002 -127.4978 -123.5079 29.8491 -14.8895 -1.3953

JOB |

Energies

Energy Value Units
SCF Done: -1361.51604251 Eh

Energy Value Units
HF -1361.5160425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.3195 -4.3243 3.3382 22.9783

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2002 -127.4978 -123.5079 29.8491 -14.8895 -1.3953

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1361.57999721 Eh

Energy Value Units
HF -1361.5799972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.3389 -4.3738 3.3211 23.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1889 -127.0999 -123.3535 29.7900 -14.7802 -1.4641

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