GENERAL INFO

Title: benomyl_CONF36_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251602
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

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Energies

Energy Value Units
SCF Done: -989.413789355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1335 2.6996 0.3773 2.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1390 -127.7717 -126.7026 -7.2671 -3.1022 0.7440

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Energies

Energy Value Units
SCF Done: -989.413789355 Eh
Zero-point correction 0.317175 Eh
Thermal correction to Energy 0.337038 Eh
Thermal correction to Enthalpy 0.337982 Eh
Thermal correction to Gibbs Free Energy 0.266896 Eh
Sum of electronic and zero-point Energies -989.096614 Eh
Sum of electronic and thermal Energies -989.076752 Eh
Sum of electronic and thermal Enthalpies -989.075807 Eh
Sum of electronic and thermal Free Energies -989.146894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1335 2.6996 0.3773 2.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1390 -127.7717 -126.7026 -7.2671 -3.1022 0.7440

JOB |

Energies

Energy Value Units
SCF Done: -989.413789355 Eh

Energy Value Units
HF -989.4137894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1335 2.6996 0.3773 2.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1390 -127.7717 -126.7026 -7.2671 -3.1022 0.7440

JOB |

Energies

Energy Value Units
SCF Done: -989.413789355 Eh

Energy Value Units
HF -989.4137894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1335 2.6996 0.3773 2.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1390 -127.7717 -126.7026 -7.2671 -3.1022 0.7440

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.482029928 Eh

Energy Value Units
HF -989.4820299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2551 2.5860 0.3277 2.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3931 -128.1106 -126.1842 -7.4451 -3.1056 0.6651

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