GENERAL INFO

Title: benomyl_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251628
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: -989.413441867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2982 2.6405 0.5423 2.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3354 -128.5902 -126.6310 0.3442 3.7836 -0.0773

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Energies

Energy Value Units
SCF Done: -989.413441867 Eh
Zero-point correction 0.316986 Eh
Thermal correction to Energy 0.336913 Eh
Thermal correction to Enthalpy 0.337857 Eh
Thermal correction to Gibbs Free Energy 0.266347 Eh
Sum of electronic and zero-point Energies -989.096456 Eh
Sum of electronic and thermal Energies -989.076529 Eh
Sum of electronic and thermal Enthalpies -989.075585 Eh
Sum of electronic and thermal Free Energies -989.147094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2982 2.6405 0.5423 2.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3354 -128.5902 -126.6310 0.3442 3.7836 -0.0773

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Energies

Energy Value Units
SCF Done: -989.413441867 Eh

Energy Value Units
HF -989.4134419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2982 2.6405 0.5423 2.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3354 -128.5902 -126.6310 0.3442 3.7836 -0.0773

JOB |

Energies

Energy Value Units
SCF Done: -989.413441867 Eh

Energy Value Units
HF -989.4134419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2982 2.6405 0.5423 2.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3354 -128.5902 -126.6310 0.3442 3.7836 -0.0773

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.481710346 Eh

Energy Value Units
HF -989.4817103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1463 2.5684 0.4930 2.6193

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4513 -129.0218 -126.1333 0.4420 3.7660 -0.2276

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