GENERAL INFO

Title: benomyl_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251627
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: -989.413604619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2210 2.6509 0.4773 2.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1791 -128.7271 -126.5087 2.1432 6.1506 0.3365

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Energies

Energy Value Units
SCF Done: -989.413604619 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 0.265943 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 -989.147661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2210 2.6509 0.4773 2.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1791 -128.7271 -126.5087 2.1432 6.1506 0.3365

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Energies

Energy Value Units
SCF Done: -989.413604619 Eh

Energy Value Units
HF -989.4136046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2210 2.6509 0.4773 2.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1791 -128.7271 -126.5087 2.1432 6.1506 0.3365

JOB |

Energies

Energy Value Units
SCF Done: -989.413604619 Eh

Energy Value Units
HF -989.4136046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2210 2.6509 0.4773 2.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1791 -128.7271 -126.5087 2.1432 6.1506 0.3365

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.481975889 Eh

Energy Value Units
HF -989.4819759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0761 2.5691 0.4082 2.6024

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3538 -129.1344 -126.0309 2.2355 6.1729 0.2586

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