GENERAL INFO

Title: benomyl_CONF47_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251593
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: -989.413604344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2248 2.6476 0.4756 2.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1775 -128.7320 -126.5059 2.1333 6.1535 0.3285

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Energies

Energy Value Units
SCF Done: -989.413604344 Eh
Zero-point correction 0.316750 Eh
Thermal correction to Energy 0.336789 Eh
Thermal correction to Enthalpy 0.337733 Eh
Thermal correction to Gibbs Free Energy 0.265945 Eh
Sum of electronic and zero-point Energies -989.096855 Eh
Sum of electronic and thermal Energies -989.076815 Eh
Sum of electronic and thermal Enthalpies -989.075871 Eh
Sum of electronic and thermal Free Energies -989.147659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2248 2.6476 0.4756 2.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1775 -128.7320 -126.5059 2.1334 6.1535 0.3285

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Energies

Energy Value Units
SCF Done: -989.413604344 Eh

Energy Value Units
HF -989.4136043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2248 2.6476 0.4756 2.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1776 -128.7319 -126.5059 2.1333 6.1535 0.3285

JOB |

Energies

Energy Value Units
SCF Done: -989.413604344 Eh

Energy Value Units
HF -989.4136043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2248 2.6476 0.4756 2.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1776 -128.7319 -126.5059 2.1333 6.1535 0.3285

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.481974983 Eh

Energy Value Units
HF -989.481975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0797 2.5659 0.4066 2.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3520 -129.1397 -126.0282 2.2252 6.1757 0.2509

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