GENERAL INFO

Title: metconazole_trans_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466107
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C17H23ClN3O
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: 1 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

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Energies

Energy Value Units
SCF Done: -1361.50933536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1149 -2.0566 -1.3240 16.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1450 -128.3218 -120.5947 -11.9960 -12.9331 3.0867

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Energies

Energy Value Units
SCF Done: -1361.50933536 Eh
Zero-point correction 0.383874 Eh
Thermal correction to Energy 0.403580 Eh
Thermal correction to Enthalpy 0.404524 Eh
Thermal correction to Gibbs Free Energy 0.335993 Eh
Sum of electronic and zero-point Energies -1361.125461 Eh
Sum of electronic and thermal Energies -1361.105755 Eh
Sum of electronic and thermal Enthalpies -1361.104811 Eh
Sum of electronic and thermal Free Energies -1361.173342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1149 -2.0566 -1.3240 16.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1450 -128.3218 -120.5947 -11.9960 -12.9331 3.0867

JOB |

Energies

Energy Value Units
SCF Done: -1361.50933536 Eh

Energy Value Units
HF -1361.5093354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1149 -2.0566 -1.3240 16.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1450 -128.3218 -120.5947 -11.9960 -12.9331 3.0867

JOB |

Energies

Energy Value Units
SCF Done: -1361.50933536 Eh

Energy Value Units
HF -1361.5093354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1149 -2.0566 -1.3240 16.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1450 -128.3218 -120.5947 -11.9960 -12.9331 3.0867

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1361.57305880 Eh

Energy Value Units
HF -1361.5730588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1991 -2.1304 -1.3334 16.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3572 -127.9806 -120.3167 -12.2075 -12.8279 2.9533

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