GENERAL INFO

Title: benomyl_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251624
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: -989.413604581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2214 2.6506 0.4773 2.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1786 -128.7271 -126.5084 2.1408 6.1513 0.3345

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Energies

Energy Value Units
SCF Done: -989.413604580 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 0.265941 Eh
Sum of electronic and zero-point Energies -989.096852 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 -989.147664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2214 2.6506 0.4773 2.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1786 -128.7270 -126.5084 2.1408 6.1513 0.3345

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Energies

Energy Value Units
SCF Done: -989.413604580 Eh

Energy Value Units
HF -989.4136046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2214 2.6506 0.4773 2.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1786 -128.7271 -126.5084 2.1408 6.1513 0.3345

JOB |

Energies

Energy Value Units
SCF Done: -989.413604580 Eh

Energy Value Units
HF -989.4136046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2214 2.6506 0.4773 2.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1786 -128.7271 -126.5084 2.1408 6.1513 0.3345

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.481976223 Eh

Energy Value Units
HF -989.4819762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0765 2.5688 0.4082 2.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3532 -129.1345 -126.0306 2.2330 6.1736 0.2567

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