GENERAL INFO

Title: benomyl_CONF30_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251666
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: -989.421034032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3727 2.6269 -0.0751 2.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3863 -128.1433 -126.9418 6.4949 1.1013 0.4571

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Energies

Energy Value Units
SCF Done: -989.421034032 Eh
Zero-point correction 0.317003 Eh
Thermal correction to Energy 0.337154 Eh
Thermal correction to Enthalpy 0.338098 Eh
Thermal correction to Gibbs Free Energy 0.265662 Eh
Sum of electronic and zero-point Energies -989.104031 Eh
Sum of electronic and thermal Energies -989.083880 Eh
Sum of electronic and thermal Enthalpies -989.082936 Eh
Sum of electronic and thermal Free Energies -989.155372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3727 2.6269 -0.0751 2.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3863 -128.1433 -126.9418 6.4949 1.1013 0.4571

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Energies

Energy Value Units
SCF Done: -989.421034032 Eh

Energy Value Units
HF -989.421034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3727 2.6269 -0.0751 2.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3863 -128.1433 -126.9418 6.4949 1.1013 0.4571

JOB |

Energies

Energy Value Units
SCF Done: -989.421034032 Eh

Energy Value Units
HF -989.421034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3727 2.6269 -0.0751 2.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3863 -128.1433 -126.9418 6.4949 1.1013 0.4571

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.489826820 Eh

Energy Value Units
HF -989.4898268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5070 2.5093 -0.0731 2.5610

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7230 -128.4576 -126.4124 6.6566 1.0462 0.4218

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