GENERAL INFO

Title: benomyl_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251591
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

JOB |

Energies

Energy Value Units
SCF Done: -989.413604394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2233 2.6479 0.4766 2.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1793 -128.7299 -126.5084 -2.1375 -6.1517 0.3313

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Energies

Energy Value Units
SCF Done: -989.413604394 Eh
Zero-point correction 0.316750 Eh
Thermal correction to Energy 0.336789 Eh
Thermal correction to Enthalpy 0.337734 Eh
Thermal correction to Gibbs Free Energy 0.265942 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 -989.147662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2233 2.6479 0.4766 2.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1793 -128.7299 -126.5084 -2.1375 -6.1517 0.3313

JOB |

Energies

Energy Value Units
SCF Done: -989.413604394 Eh

Energy Value Units
HF -989.4136044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2233 2.6479 0.4766 2.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1793 -128.7299 -126.5084 -2.1375 -6.1517 0.3313

JOB |

Energies

Energy Value Units
SCF Done: -989.413604394 Eh

Energy Value Units
HF -989.4136044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2233 2.6479 0.4766 2.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1793 -128.7299 -126.5084 -2.1375 -6.1517 0.3313

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.481975129 Eh

Energy Value Units
HF -989.4819751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0782 2.5662 0.4075 2.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3537 -129.1374 -126.0307 -2.2295 -6.1740 0.2534

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