GENERAL INFO

Title: benomyl_CONF81_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251576
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: -989.412432008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6523 1.9968 0.2978 2.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3312 -119.6036 -126.7204 13.0882 -1.8195 -1.2108

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Energies

Energy Value Units
SCF Done: -989.412432008 Eh
Zero-point correction 0.316713 Eh
Thermal correction to Energy 0.336845 Eh
Thermal correction to Enthalpy 0.337789 Eh
Thermal correction to Gibbs Free Energy 0.265451 Eh
Sum of electronic and zero-point Energies -989.095719 Eh
Sum of electronic and thermal Energies -989.075587 Eh
Sum of electronic and thermal Enthalpies -989.074643 Eh
Sum of electronic and thermal Free Energies -989.146981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6523 1.9968 0.2978 2.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3312 -119.6036 -126.7204 13.0882 -1.8195 -1.2108

JOB |

Energies

Energy Value Units
SCF Done: -989.412432008 Eh

Energy Value Units
HF -989.412432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6523 1.9968 0.2978 2.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3312 -119.6036 -126.7204 13.0882 -1.8195 -1.2108

JOB |

Energies

Energy Value Units
SCF Done: -989.412432008 Eh

Energy Value Units
HF -989.412432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6523 1.9968 0.2978 2.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3312 -119.6036 -126.7204 13.0882 -1.8195 -1.2108

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -989.480836780 Eh

Energy Value Units
HF -989.4808368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4690 2.0169 0.2657 2.5092

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5444 -120.0340 -126.2007 13.2446 -1.7583 -1.2937

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