GENERAL INFO

Title: benomyl_CONF73_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251578
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: -989.413411087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2836 2.8159 -0.1748 2.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6905 -128.7576 -126.9128 -7.3624 -0.6598 0.7098

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Energies

Energy Value Units
SCF Done: -989.413411087 Eh
Zero-point correction 0.316437 Eh
Thermal correction to Energy 0.336677 Eh
Thermal correction to Enthalpy 0.337621 Eh
Thermal correction to Gibbs Free Energy 0.265155 Eh
Sum of electronic and zero-point Energies -989.096974 Eh
Sum of electronic and thermal Energies -989.076735 Eh
Sum of electronic and thermal Enthalpies -989.075790 Eh
Sum of electronic and thermal Free Energies -989.148256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2836 2.8159 -0.1748 2.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6905 -128.7576 -126.9128 -7.3624 -0.6598 0.7098

JOB |

Energies

Energy Value Units
SCF Done: -989.413411087 Eh

Energy Value Units
HF -989.4134111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2836 2.8159 -0.1748 2.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6905 -128.7576 -126.9128 -7.3624 -0.6598 0.7098

JOB |

Energies

Energy Value Units
SCF Done: -989.413411087 Eh

Energy Value Units
HF -989.4134111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2836 2.8159 -0.1748 2.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6905 -128.7576 -126.9128 -7.3624 -0.6598 0.7098

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.481886020 Eh

Energy Value Units
HF -989.481886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4215 2.7053 -0.1727 2.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9961 -129.1201 -126.3837 -7.5072 -0.6160 0.6841

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