GENERAL INFO

Title: benomyl_CONF39_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251599
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: -989.413789269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1334 2.6983 0.3759 2.7277

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1403 -127.7713 -126.7061 7.2781 3.0921 0.7516

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Energies

Energy Value Units
SCF Done: -989.413789269 Eh
Zero-point correction 0.317177 Eh
Thermal correction to Energy 0.337039 Eh
Thermal correction to Enthalpy 0.337983 Eh
Thermal correction to Gibbs Free Energy 0.266898 Eh
Sum of electronic and zero-point Energies -989.096612 Eh
Sum of electronic and thermal Energies -989.076750 Eh
Sum of electronic and thermal Enthalpies -989.075806 Eh
Sum of electronic and thermal Free Energies -989.146891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1334 2.6983 0.3759 2.7277

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1403 -127.7713 -126.7061 7.2781 3.0921 0.7516

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Energies

Energy Value Units
SCF Done: -989.413789270 Eh

Energy Value Units
HF -989.4137893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1334 2.6983 0.3759 2.7277

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1403 -127.7714 -126.7061 7.2781 3.0921 0.7516

JOB |

Energies

Energy Value Units
SCF Done: -989.413789270 Eh

Energy Value Units
HF -989.4137893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1334 2.6983 0.3759 2.7277

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1403 -127.7714 -126.7061 7.2781 3.0921 0.7516

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.482029162 Eh

Energy Value Units
HF -989.4820292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2549 2.5847 0.3263 2.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3947 -128.1102 -126.1875 7.4563 3.0956 0.6727

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