GENERAL INFO

Title: benomyl_CONF38_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251600
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: -989.413789289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1331 2.6985 0.3767 2.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1406 -127.7724 -126.7040 -7.2740 -3.0997 0.7440

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Energies

Energy Value Units
SCF Done: -989.413789289 Eh
Zero-point correction 0.317176 Eh
Thermal correction to Energy 0.337038 Eh
Thermal correction to Enthalpy 0.337982 Eh
Thermal correction to Gibbs Free Energy 0.266899 Eh
Sum of electronic and zero-point Energies -989.096613 Eh
Sum of electronic and thermal Energies -989.076751 Eh
Sum of electronic and thermal Enthalpies -989.075807 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
0.1331 2.6985 0.3767 2.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1405 -127.7724 -126.7040 -7.2740 -3.0997 0.7440

JOB |

Energies

Energy Value Units
SCF Done: -989.413789288 Eh

Energy Value Units
HF -989.4137893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1331 2.6985 0.3767 2.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1406 -127.7724 -126.7040 -7.2740 -3.0997 0.7440

JOB |

Energies

Energy Value Units
SCF Done: -989.413789288 Eh

Energy Value Units
HF -989.4137893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1331 2.6985 0.3767 2.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1406 -127.7724 -126.7040 -7.2740 -3.0997 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: -989.482029485 Eh

Energy Value Units
HF -989.4820295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2547 2.5849 0.3272 2.6179

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3947 -128.1114 -126.1856 -7.4521 -3.1030 0.6653

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