GENERAL INFO

Title: benomyl_CONF32_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251606
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -989.413604615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2212 2.6505 0.4775 2.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1785 -128.7280 -126.5086 2.1426 6.1512 0.3353

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Energies

Energy Value Units
SCF Done: -989.413604615 Eh
Zero-point correction 0.316753 Eh
Thermal correction to Energy 0.336793 Eh
Thermal correction to Enthalpy 0.337737 Eh
Thermal correction to Gibbs Free Energy 0.265942 Eh
Sum of electronic and zero-point Energies -989.096851 Eh
Sum of electronic and thermal Energies -989.076812 Eh
Sum of electronic and thermal Enthalpies -989.075868 Eh
Sum of electronic and thermal Free Energies -989.147663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2212 2.6505 0.4775 2.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1785 -128.7280 -126.5086 2.1426 6.1511 0.3353

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Energies

Energy Value Units
SCF Done: -989.413604615 Eh

Energy Value Units
HF -989.4136046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2212 2.6505 0.4775 2.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1785 -128.7280 -126.5086 2.1426 6.1512 0.3353

JOB |

Energies

Energy Value Units
SCF Done: -989.413604615 Eh

Energy Value Units
HF -989.4136046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2212 2.6505 0.4775 2.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1785 -128.7280 -126.5086 2.1426 6.1512 0.3353

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.481976101 Eh

Energy Value Units
HF -989.4819761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0762 2.5687 0.4085 2.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3532 -129.1354 -126.0308 2.2348 6.1735 0.2575

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