GENERAL INFO

Title: benomyl_CONF44_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251654
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: -989.421170300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2205 2.5206 0.3226 2.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3957 -127.4466 -126.7252 5.9546 2.9219 0.4007

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Energies

Energy Value Units
SCF Done: -989.421170300 Eh
Zero-point correction 0.317551 Eh
Thermal correction to Energy 0.337411 Eh
Thermal correction to Enthalpy 0.338355 Eh
Thermal correction to Gibbs Free Energy 0.266813 Eh
Sum of electronic and zero-point Energies -989.103619 Eh
Sum of electronic and thermal Energies -989.083759 Eh
Sum of electronic and thermal Enthalpies -989.082815 Eh
Sum of electronic and thermal Free Energies -989.154357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2205 2.5206 0.3226 2.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3957 -127.4466 -126.7252 5.9546 2.9219 0.4007

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Energies

Energy Value Units
SCF Done: -989.421170300 Eh

Energy Value Units
HF -989.4211703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2205 2.5206 0.3226 2.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3957 -127.4466 -126.7252 5.9546 2.9219 0.4007

JOB |

Energies

Energy Value Units
SCF Done: -989.421170300 Eh

Energy Value Units
HF -989.4211703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2205 2.5206 0.3226 2.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3957 -127.4466 -126.7252 5.9546 2.9219 0.4007

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.489758588 Eh

Energy Value Units
HF -989.4897586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3423 2.4018 0.2847 2.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6907 -127.7365 -126.2118 6.1363 2.9013 0.3315

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