GENERAL INFO

Title: benomyl_CONF82_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251575
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: -989.412432041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6525 1.9960 0.2982 2.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3333 -119.6027 -126.7206 -13.0896 1.8196 -1.2103

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Energies

Energy Value Units
SCF Done: -989.412432041 Eh
Zero-point correction 0.316713 Eh
Thermal correction to Energy 0.336846 Eh
Thermal correction to Enthalpy 0.337790 Eh
Thermal correction to Gibbs Free Energy 0.265452 Eh
Sum of electronic and zero-point Energies -989.095719 Eh
Sum of electronic and thermal Energies -989.075586 Eh
Sum of electronic and thermal Enthalpies -989.074642 Eh
Sum of electronic and thermal Free Energies -989.146980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6525 1.9960 0.2982 2.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3333 -119.6027 -126.7206 -13.0896 1.8196 -1.2103

JOB |

Energies

Energy Value Units
SCF Done: -989.412432041 Eh

Energy Value Units
HF -989.412432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6525 1.9960 0.2982 2.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3332 -119.6027 -126.7206 -13.0896 1.8196 -1.2103

JOB |

Energies

Energy Value Units
SCF Done: -989.412432041 Eh

Energy Value Units
HF -989.412432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6525 1.9960 0.2982 2.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3332 -119.6027 -126.7206 -13.0896 1.8196 -1.2103

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.480837000 Eh

Energy Value Units
HF -989.480837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4691 2.0161 0.2660 2.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5466 -120.0331 -126.2008 -13.2460 1.7584 -1.2932

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