GENERAL INFO

Title: benomyl_CONF67_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251581
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: -989.413604280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2234 2.6490 0.4772 2.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1784 -128.7292 -126.5093 2.1294 6.1551 0.3205

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Energies

Energy Value Units
SCF Done: -989.413604280 Eh
Zero-point correction 0.316750 Eh
Thermal correction to Energy 0.336788 Eh
Thermal correction to Enthalpy 0.337733 Eh
Thermal correction to Gibbs Free Energy 0.265948 Eh
Sum of electronic and zero-point Energies -989.096855 Eh
Sum of electronic and thermal Energies -989.076816 Eh
Sum of electronic and thermal Enthalpies -989.075872 Eh
Sum of electronic and thermal Free Energies -989.147656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2234 2.6490 0.4772 2.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1784 -128.7292 -126.5093 2.1294 6.1551 0.3205

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Energies

Energy Value Units
SCF Done: -989.413604280 Eh

Energy Value Units
HF -989.4136043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2234 2.6490 0.4772 2.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1784 -128.7292 -126.5093 2.1294 6.1551 0.3205

JOB |

Energies

Energy Value Units
SCF Done: -989.413604280 Eh

Energy Value Units
HF -989.4136043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2234 2.6490 0.4772 2.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1784 -128.7292 -126.5093 2.1294 6.1551 0.3205

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.481974604 Eh

Energy Value Units
HF -989.4819746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0783 2.5673 0.4084 2.6007

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3527 -129.1369 -126.0316 2.2212 6.1772 0.2432

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