GENERAL INFO

Title: metconazole_trans_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432116
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: -1361.07594222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3833 0.2075 3.4918 3.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5557 -139.0052 -139.5202 3.0562 -1.4555 4.0223

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Energies

Energy Value Units
SCF Done: -1361.07594222 Eh
Zero-point correction 0.369809 Eh
Thermal correction to Energy 0.389616 Eh
Thermal correction to Enthalpy 0.390560 Eh
Thermal correction to Gibbs Free Energy 0.320975 Eh
Sum of electronic and zero-point Energies -1360.706133 Eh
Sum of electronic and thermal Energies -1360.686327 Eh
Sum of electronic and thermal Enthalpies -1360.685382 Eh
Sum of electronic and thermal Free Energies -1360.754967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3833 0.2075 3.4918 3.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5557 -139.0052 -139.5202 3.0562 -1.4555 4.0223

JOB |

Energies

Energy Value Units
SCF Done: -1361.07594222 Eh

Energy Value Units
HF -1361.0759422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3833 0.2075 3.4918 3.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5557 -139.0052 -139.5202 3.0562 -1.4555 4.0223

JOB |

Energies

Energy Value Units
SCF Done: -1361.07594222 Eh

Energy Value Units
HF -1361.0759422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3833 0.2075 3.4918 3.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5557 -139.0052 -139.5202 3.0562 -1.4555 4.0223

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1361.13833198 Eh

Energy Value Units
HF -1361.138332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4040 0.1719 3.3952 3.4234

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3041 -138.7592 -139.0983 2.9437 -1.4953 3.8479

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