GENERAL INFO

Title: benomyl_CONF53_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251590
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: -989.413604244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2246 2.6484 0.4758 2.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1783 -128.7314 -126.5054 2.1255 6.1554 0.3249

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Energies

Energy Value Units
SCF Done: -989.413604244 Eh
Zero-point correction 0.316750 Eh
Thermal correction to Energy 0.336789 Eh
Thermal correction to Enthalpy 0.337733 Eh
Thermal correction to Gibbs Free Energy 0.265944 Eh
Sum of electronic and zero-point Energies -989.096854 Eh
Sum of electronic and thermal Energies -989.076815 Eh
Sum of electronic and thermal Enthalpies -989.075871 Eh
Sum of electronic and thermal Free Energies -989.147660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2246 2.6484 0.4758 2.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1783 -128.7314 -126.5054 2.1255 6.1554 0.3249

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Energies

Energy Value Units
SCF Done: -989.413604244 Eh

Energy Value Units
HF -989.4136042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2246 2.6484 0.4758 2.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1783 -128.7314 -126.5054 2.1255 6.1554 0.3249

JOB |

Energies

Energy Value Units
SCF Done: -989.413604244 Eh

Energy Value Units
HF -989.4136042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2246 2.6484 0.4758 2.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1783 -128.7314 -126.5054 2.1255 6.1554 0.3249

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.481975550 Eh

Energy Value Units
HF -989.4819756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0795 2.5667 0.4069 2.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3525 -129.1391 -126.0277 2.2173 6.1775 0.2474

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