GENERAL INFO

Title: metconazole_cis_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432127
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: -1361.07130891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3066 -2.1536 3.4228 5.2237

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1207 -150.8803 -133.6475 0.5559 14.3797 1.0959

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Energies

Energy Value Units
SCF Done: -1361.07130891 Eh
Zero-point correction 0.369258 Eh
Thermal correction to Energy 0.389394 Eh
Thermal correction to Enthalpy 0.390338 Eh
Thermal correction to Gibbs Free Energy 0.320186 Eh
Sum of electronic and zero-point Energies -1360.702051 Eh
Sum of electronic and thermal Energies -1360.681915 Eh
Sum of electronic and thermal Enthalpies -1360.680971 Eh
Sum of electronic and thermal Free Energies -1360.751123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3066 -2.1536 3.4228 5.2237

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1207 -150.8803 -133.6475 0.5559 14.3797 1.0959

JOB |

Energies

Energy Value Units
SCF Done: -1361.07130891 Eh

Energy Value Units
HF -1361.0713089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3066 -2.1536 3.4228 5.2237

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1207 -150.8803 -133.6475 0.5559 14.3797 1.0959

JOB |

Energies

Energy Value Units
SCF Done: -1361.07130891 Eh

Energy Value Units
HF -1361.0713089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3066 -2.1536 3.4228 5.2237

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1207 -150.8803 -133.6475 0.5559 14.3797 1.0959

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1361.13345693 Eh

Energy Value Units
HF -1361.1334569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3605 -2.1272 3.3285 5.1862

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9317 -150.4985 -133.3987 0.4702 14.1265 1.0717

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