GENERAL INFO

Title: triadimefon_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465127
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C14H17ClN3O2
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: -1318.74620528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7135 4.2901 0.4612 7.9805

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3076 -99.4009 -106.9003 -5.2549 -4.3590 -8.0814

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Energies

Energy Value Units
SCF Done: -1318.74620528 Eh
Zero-point correction 0.298478 Eh
Thermal correction to Energy 0.316405 Eh
Thermal correction to Enthalpy 0.317349 Eh
Thermal correction to Gibbs Free Energy 0.251977 Eh
Sum of electronic and zero-point Energies -1318.447728 Eh
Sum of electronic and thermal Energies -1318.429801 Eh
Sum of electronic and thermal Enthalpies -1318.428856 Eh
Sum of electronic and thermal Free Energies -1318.494228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7135 4.2901 0.4612 7.9805

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3076 -99.4009 -106.9003 -5.2549 -4.3590 -8.0814

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Energies

Energy Value Units
SCF Done: -1318.74620528 Eh

Energy Value Units
HF -1318.7462053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7135 4.2901 0.4612 7.9805

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3076 -99.4009 -106.9003 -5.2549 -4.3590 -8.0814

JOB |

Energies

Energy Value Units
SCF Done: -1318.74620528 Eh

Energy Value Units
HF -1318.7462053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7135 4.2901 0.4612 7.9805

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3076 -99.4009 -106.9003 -5.2549 -4.3590 -8.0814

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1318.81178689 Eh

Energy Value Units
HF -1318.8117869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7831 4.3278 0.3980 8.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9450 -98.7968 -106.5969 -5.3279 -4.3445 -8.0000

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