GENERAL INFO

Title: triadimenol_RS_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431779
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: -1319.53836902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4758 -3.3313 1.3901 5.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4083 -139.1623 -127.0951 -4.0989 2.5633 6.9693

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Energies

Energy Value Units
SCF Done: -1319.53836902 Eh
Zero-point correction 0.307564 Eh
Thermal correction to Energy 0.327142 Eh
Thermal correction to Enthalpy 0.328086 Eh
Thermal correction to Gibbs Free Energy 0.257429 Eh
Sum of electronic and zero-point Energies -1319.230805 Eh
Sum of electronic and thermal Energies -1319.211227 Eh
Sum of electronic and thermal Enthalpies -1319.210283 Eh
Sum of electronic and thermal Free Energies -1319.280940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4758 -3.3313 1.3901 5.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4083 -139.1624 -127.0951 -4.0989 2.5633 6.9693

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Energies

Energy Value Units
SCF Done: -1319.53836902 Eh

Energy Value Units
HF -1319.538369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4758 -3.3313 1.3901 5.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4083 -139.1623 -127.0951 -4.0989 2.5633 6.9693

JOB |

Energies

Energy Value Units
SCF Done: -1319.53836902 Eh

Energy Value Units
HF -1319.538369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4758 -3.3313 1.3901 5.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4083 -139.1623 -127.0951 -4.0989 2.5633 6.9693

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1319.60101756 Eh

Energy Value Units
HF -1319.6010176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4890 -3.3219 1.2469 5.7220

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8331 -138.7936 -126.6183 -4.1628 2.4025 6.7753

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