GENERAL INFO

Title: benomyl_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251685
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C14H18N4O3
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: -989.420616092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7138 2.2973 0.6346 2.4879

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7188 -125.9817 -126.9791 5.9059 -3.3902 -1.5317

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Energies

Energy Value Units
SCF Done: -989.420616092 Eh
Zero-point correction 0.317397 Eh
Thermal correction to Energy 0.337282 Eh
Thermal correction to Enthalpy 0.338226 Eh
Thermal correction to Gibbs Free Energy 0.265901 Eh
Sum of electronic and zero-point Energies -989.103220 Eh
Sum of electronic and thermal Energies -989.083334 Eh
Sum of electronic and thermal Enthalpies -989.082390 Eh
Sum of electronic and thermal Free Energies -989.154715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7138 2.2973 0.6346 2.4879

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7188 -125.9817 -126.9791 5.9059 -3.3902 -1.5317

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Energies

Energy Value Units
SCF Done: -989.420616092 Eh

Energy Value Units
HF -989.4206161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7138 2.2973 0.6346 2.4879

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7188 -125.9817 -126.9791 5.9060 -3.3902 -1.5317

JOB |

Energies

Energy Value Units
SCF Done: -989.420616092 Eh

Energy Value Units
HF -989.4206161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7138 2.2973 0.6346 2.4879

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7188 -125.9817 -126.9791 5.9060 -3.3902 -1.5317

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.489224758 Eh

Energy Value Units
HF -989.4892248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5472 2.2489 0.5921 2.3891

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8307 -126.4233 -126.4901 5.8559 -3.3295 -1.6459

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