GENERAL INFO

Title: benomyl_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251667
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: -989.420623006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5875 2.3282 0.6657 2.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1700 -126.6108 -126.9161 4.7815 -3.5391 -1.2041

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Energies

Energy Value Units
SCF Done: -989.420623006 Eh
Zero-point correction 0.317334 Eh
Thermal correction to Energy 0.336326 Eh
Thermal correction to Enthalpy 0.337270 Eh
Thermal correction to Gibbs Free Energy 0.268940 Eh
Sum of electronic and zero-point Energies -989.103289 Eh
Sum of electronic and thermal Energies -989.084297 Eh
Sum of electronic and thermal Enthalpies -989.083353 Eh
Sum of electronic and thermal Free Energies -989.151683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5875 2.3282 0.6657 2.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1700 -126.6108 -126.9161 4.7815 -3.5391 -1.2041

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Energies

Energy Value Units
SCF Done: -989.420623006 Eh

Energy Value Units
HF -989.420623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5875 2.3282 0.6657 2.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1700 -126.6108 -126.9161 4.7815 -3.5391 -1.2040

JOB |

Energies

Energy Value Units
SCF Done: -989.420623006 Eh

Energy Value Units
HF -989.420623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5875 2.3282 0.6657 2.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1700 -126.6108 -126.9161 4.7815 -3.5391 -1.2040

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.489232891 Eh

Energy Value Units
HF -989.4892329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4243 2.2724 0.6221 2.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2883 -127.0441 -126.4286 4.7121 -3.4821 -1.3232

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