GENERAL INFO

Title: metconazole_cis_CONF63_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432129
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1361.07812229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3401 -1.8803 3.0899 4.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5349 -151.3047 -133.4139 0.4762 13.0956 0.5007

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Energies

Energy Value Units
SCF Done: -1361.07812229 Eh
Zero-point correction 0.369146 Eh
Thermal correction to Energy 0.389342 Eh
Thermal correction to Enthalpy 0.390286 Eh
Thermal correction to Gibbs Free Energy 0.319146 Eh
Sum of electronic and zero-point Energies -1360.708976 Eh
Sum of electronic and thermal Energies -1360.688780 Eh
Sum of electronic and thermal Enthalpies -1360.687836 Eh
Sum of electronic and thermal Free Energies -1360.758976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3401 -1.8803 3.0899 4.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5349 -151.3047 -133.4139 0.4762 13.0956 0.5007

JOB |

Energies

Energy Value Units
SCF Done: -1361.07812229 Eh

Energy Value Units
HF -1361.0781223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3401 -1.8803 3.0899 4.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5349 -151.3047 -133.4139 0.4762 13.0956 0.5007

JOB |

Energies

Energy Value Units
SCF Done: -1361.07812229 Eh

Energy Value Units
HF -1361.0781223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3401 -1.8803 3.0899 4.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5349 -151.3047 -133.4139 0.4762 13.0956 0.5007

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1361.14054050 Eh

Energy Value Units
HF -1361.1405405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3824 -1.8561 2.9930 4.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3427 -150.8521 -133.1858 0.3900 12.8484 0.4739

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