GENERAL INFO

Title: triadimenol_RS_CONF29_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431778
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H18ClN3O2
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: -1319.53838764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1536 -2.1961 1.5855 4.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2960 -137.3337 -127.1337 0.2068 4.6420 5.3813

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Energies

Energy Value Units
SCF Done: -1319.53838764 Eh
Zero-point correction 0.307976 Eh
Thermal correction to Energy 0.327287 Eh
Thermal correction to Enthalpy 0.328231 Eh
Thermal correction to Gibbs Free Energy 0.258700 Eh
Sum of electronic and zero-point Energies -1319.230411 Eh
Sum of electronic and thermal Energies -1319.211100 Eh
Sum of electronic and thermal Enthalpies -1319.210156 Eh
Sum of electronic and thermal Free Energies -1319.279687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1536 -2.1961 1.5855 4.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2960 -137.3336 -127.1337 0.2068 4.6420 5.3813

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Energies

Energy Value Units
SCF Done: -1319.53838764 Eh

Energy Value Units
HF -1319.5383876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1536 -2.1961 1.5855 4.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2960 -137.3337 -127.1337 0.2068 4.6420 5.3814

JOB |

Energies

Energy Value Units
SCF Done: -1319.53838764 Eh

Energy Value Units
HF -1319.5383876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1536 -2.1961 1.5855 4.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2960 -137.3337 -127.1337 0.2068 4.6420 5.3814

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1319.60108454 Eh

Energy Value Units
HF -1319.6010845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2064 -2.2218 1.4450 4.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5289 -136.9556 -126.6682 0.0381 4.4198 5.2464

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