GENERAL INFO

Title: metconazole_cis_CONF63_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432124
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: -1361.07130886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3099 -2.1525 3.4231 5.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1133 -150.8822 -133.6446 0.5599 14.3833 1.0953

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Energies

Energy Value Units
SCF Done: -1361.07130886 Eh
Zero-point correction 0.369253 Eh
Thermal correction to Energy 0.389391 Eh
Thermal correction to Enthalpy 0.390335 Eh
Thermal correction to Gibbs Free Energy 0.320177 Eh
Sum of electronic and zero-point Energies -1360.702056 Eh
Sum of electronic and thermal Energies -1360.681918 Eh
Sum of electronic and thermal Enthalpies -1360.680974 Eh
Sum of electronic and thermal Free Energies -1360.751132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3099 -2.1525 3.4231 5.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1133 -150.8822 -133.6446 0.5599 14.3833 1.0953

JOB |

Energies

Energy Value Units
SCF Done: -1361.07130886 Eh

Energy Value Units
HF -1361.0713089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3099 -2.1525 3.4231 5.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1133 -150.8822 -133.6446 0.5599 14.3833 1.0953

JOB |

Energies

Energy Value Units
SCF Done: -1361.07130886 Eh

Energy Value Units
HF -1361.0713089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3099 -2.1525 3.4231 5.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1133 -150.8822 -133.6446 0.5599 14.3833 1.0953

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1361.13345580 Eh

Energy Value Units
HF -1361.1334558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3637 -2.1261 3.3288 5.1880

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9244 -150.5002 -133.3959 0.4741 14.1300 1.0711

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