GENERAL INFO

Title: benomyl_CONF24_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251615
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: -989.413630884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3498 2.5835 0.4031 2.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4926 -127.8771 -126.4055 -0.5168 -5.9459 -0.0652

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Energies

Energy Value Units
SCF Done: -989.413630884 Eh
Zero-point correction 0.316795 Eh
Thermal correction to Energy 0.336830 Eh
Thermal correction to Enthalpy 0.337774 Eh
Thermal correction to Gibbs Free Energy 0.265730 Eh
Sum of electronic and zero-point Energies -989.096836 Eh
Sum of electronic and thermal Energies -989.076801 Eh
Sum of electronic and thermal Enthalpies -989.075856 Eh
Sum of electronic and thermal Free Energies -989.147901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3498 2.5835 0.4031 2.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4927 -127.8771 -126.4055 -0.5168 -5.9459 -0.0652

JOB |

Energies

Energy Value Units
SCF Done: -989.413630884 Eh

Energy Value Units
HF -989.4136309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3498 2.5835 0.4031 2.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4926 -127.8771 -126.4055 -0.5168 -5.9459 -0.0652

JOB |

Energies

Energy Value Units
SCF Done: -989.413630884 Eh

Energy Value Units
HF -989.4136309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3498 2.5835 0.4031 2.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4926 -127.8771 -126.4055 -0.5168 -5.9459 -0.0652

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -989.481956420 Eh

Energy Value Units
HF -989.4819564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2105 2.5040 0.3369 2.5353

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7076 -128.2236 -125.9500 -0.6048 -5.9579 -0.2070

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