GENERAL INFO

Title: metconazole_trans_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432110
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1361.06788718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2951 -4.0463 4.3709 6.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5552 -150.1702 -136.4118 4.4618 -1.4690 -2.4775

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Energies

Energy Value Units
SCF Done: -1361.06788718 Eh
Zero-point correction 0.369975 Eh
Thermal correction to Energy 0.389757 Eh
Thermal correction to Enthalpy 0.390701 Eh
Thermal correction to Gibbs Free Energy 0.321298 Eh
Sum of electronic and zero-point Energies -1360.697912 Eh
Sum of electronic and thermal Energies -1360.678130 Eh
Sum of electronic and thermal Enthalpies -1360.677186 Eh
Sum of electronic and thermal Free Energies -1360.746590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2951 -4.0463 4.3709 6.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5552 -150.1702 -136.4118 4.4618 -1.4690 -2.4775

JOB |

Energies

Energy Value Units
SCF Done: -1361.06788718 Eh

Energy Value Units
HF -1361.0678872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2951 -4.0463 4.3709 6.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5552 -150.1702 -136.4118 4.4618 -1.4690 -2.4775

JOB |

Energies

Energy Value Units
SCF Done: -1361.06788718 Eh

Energy Value Units
HF -1361.0678872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2951 -4.0463 4.3709 6.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5552 -150.1702 -136.4118 4.4618 -1.4690 -2.4775

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1361.12976526 Eh

Energy Value Units
HF -1361.1297653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2719 -4.0400 4.2695 6.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4911 -149.7609 -136.0862 4.2436 -1.3593 -2.3900

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