GENERAL INFO

Title: metconazole_cis_CONF24_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432125
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: -1361.07121062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6754 -0.3731 3.1444 3.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5297 -139.1422 -137.5019 -2.2176 -3.9788 -5.0241

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Energies

Energy Value Units
SCF Done: -1361.07121062 Eh
Zero-point correction 0.369365 Eh
Thermal correction to Energy 0.389502 Eh
Thermal correction to Enthalpy 0.390446 Eh
Thermal correction to Gibbs Free Energy 0.319544 Eh
Sum of electronic and zero-point Energies -1360.701845 Eh
Sum of electronic and thermal Energies -1360.681709 Eh
Sum of electronic and thermal Enthalpies -1360.680765 Eh
Sum of electronic and thermal Free Energies -1360.751667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6754 -0.3731 3.1444 3.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5297 -139.1422 -137.5019 -2.2176 -3.9788 -5.0241

JOB |

Energies

Energy Value Units
SCF Done: -1361.07121062 Eh

Energy Value Units
HF -1361.0712106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6754 -0.3731 3.1444 3.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5297 -139.1422 -137.5019 -2.2176 -3.9788 -5.0241

JOB |

Energies

Energy Value Units
SCF Done: -1361.07121062 Eh

Energy Value Units
HF -1361.0712106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6754 -0.3731 3.1444 3.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5297 -139.1422 -137.5019 -2.2176 -3.9788 -5.0241

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1361.13329694 Eh

Energy Value Units
HF -1361.1332969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6878 -0.3917 3.0357 3.1372

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3629 -138.8885 -137.1598 -2.1248 -3.9776 -4.9158

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