GENERAL INFO

Title: benomyl_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251618
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: -989.413630874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3509 2.5832 0.4042 2.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4935 -127.8741 -126.4075 0.5006 5.9466 -0.0723

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Energies

Energy Value Units
SCF Done: -989.413630874 Eh
Zero-point correction 0.316793 Eh
Thermal correction to Energy 0.336829 Eh
Thermal correction to Enthalpy 0.337773 Eh
Thermal correction to Gibbs Free Energy 0.265725 Eh
Sum of electronic and zero-point Energies -989.096838 Eh
Sum of electronic and thermal Energies -989.076802 Eh
Sum of electronic and thermal Enthalpies -989.075858 Eh
Sum of electronic and thermal Free Energies -989.147906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3509 2.5832 0.4042 2.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4935 -127.8741 -126.4075 0.5006 5.9466 -0.0723

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Energies

Energy Value Units
SCF Done: -989.413630874 Eh

Energy Value Units
HF -989.4136309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3509 2.5832 0.4042 2.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4934 -127.8741 -126.4075 0.5006 5.9466 -0.0723

JOB |

Energies

Energy Value Units
SCF Done: -989.413630874 Eh

Energy Value Units
HF -989.4136309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3509 2.5832 0.4042 2.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4934 -127.8741 -126.4075 0.5006 5.9466 -0.0723

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.481956263 Eh

Energy Value Units
HF -989.4819563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2116 2.5037 0.3380 2.5353

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7082 -128.2207 -125.9520 0.5884 5.9585 -0.2140

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