GENERAL INFO

Title: benomyl_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251686
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: -989.420622159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6539 2.3108 0.6645 2.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4540 -126.2734 -126.9701 5.3828 -3.4620 -1.4212

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Energies

Energy Value Units
SCF Done: -989.420622159 Eh
Zero-point correction 0.317368 Eh
Thermal correction to Energy 0.336326 Eh
Thermal correction to Enthalpy 0.337271 Eh
Thermal correction to Gibbs Free Energy 0.269163 Eh
Sum of electronic and zero-point Energies -989.103255 Eh
Sum of electronic and thermal Energies -989.084296 Eh
Sum of electronic and thermal Enthalpies -989.083352 Eh
Sum of electronic and thermal Free Energies -989.151459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6539 2.3108 0.6645 2.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4540 -126.2734 -126.9702 5.3828 -3.4620 -1.4212

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Energies

Energy Value Units
SCF Done: -989.420622159 Eh

Energy Value Units
HF -989.4206222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6539 2.3108 0.6645 2.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4539 -126.2734 -126.9701 5.3828 -3.4620 -1.4212

JOB |

Energies

Energy Value Units
SCF Done: -989.420622159 Eh

Energy Value Units
HF -989.4206222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6539 2.3108 0.6645 2.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4539 -126.2734 -126.9701 5.3828 -3.4620 -1.4212

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.489232413 Eh

Energy Value Units
HF -989.4892324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4888 2.2589 0.6215 2.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5678 -126.7115 -126.4817 5.3241 -3.4023 -1.5365

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