GENERAL INFO

Title: triadimefon_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431803
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H16ClN3O2
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

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Energies

Energy Value Units
SCF Done: -1318.32071686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0316 -5.2927 -2.2402 5.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3784 -131.0510 -124.2767 -11.0421 -10.5402 -7.4411

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Energies

Energy Value Units
SCF Done: -1318.32071686 Eh
Zero-point correction 0.284422 Eh
Thermal correction to Energy 0.303375 Eh
Thermal correction to Enthalpy 0.304319 Eh
Thermal correction to Gibbs Free Energy 0.234770 Eh
Sum of electronic and zero-point Energies -1318.036294 Eh
Sum of electronic and thermal Energies -1318.017342 Eh
Sum of electronic and thermal Enthalpies -1318.016398 Eh
Sum of electronic and thermal Free Energies -1318.085947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0316 -5.2927 -2.2402 5.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3784 -131.0510 -124.2767 -11.0421 -10.5402 -7.4411

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Energies

Energy Value Units
SCF Done: -1318.32071686 Eh

Energy Value Units
HF -1318.3207169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0316 -5.2927 -2.2402 5.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3784 -131.0510 -124.2767 -11.0421 -10.5402 -7.4411

JOB |

Energies

Energy Value Units
SCF Done: -1318.32071686 Eh

Energy Value Units
HF -1318.3207169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0316 -5.2927 -2.2402 5.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3784 -131.0510 -124.2767 -11.0421 -10.5402 -7.4411

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1318.38433813 Eh

Energy Value Units
HF -1318.3843381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0434 -5.2473 -2.1429 5.6682

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3395 -130.6623 -123.8850 -10.9930 -10.4376 -7.2070

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