GENERAL INFO

Title: benomyl_CONF35_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251663
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -989.421170273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2204 2.5196 0.3224 2.5497

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3970 -127.4459 -126.7250 -5.9549 -2.9204 0.4040

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Energies

Energy Value Units
SCF Done: -989.421170273 Eh
Zero-point correction 0.317552 Eh
Thermal correction to Energy 0.337411 Eh
Thermal correction to Enthalpy 0.338355 Eh
Thermal correction to Gibbs Free Energy 0.266816 Eh
Sum of electronic and zero-point Energies -989.103619 Eh
Sum of electronic and thermal Energies -989.083759 Eh
Sum of electronic and thermal Enthalpies -989.082815 Eh
Sum of electronic and thermal Free Energies -989.154354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2204 2.5196 0.3224 2.5497

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3970 -127.4459 -126.7250 -5.9549 -2.9204 0.4040

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Energies

Energy Value Units
SCF Done: -989.421170273 Eh

Energy Value Units
HF -989.4211703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2204 2.5196 0.3224 2.5497

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3970 -127.4459 -126.7250 -5.9549 -2.9204 0.4040

JOB |

Energies

Energy Value Units
SCF Done: -989.421170273 Eh

Energy Value Units
HF -989.4211703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2204 2.5196 0.3224 2.5497

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3970 -127.4459 -126.7250 -5.9549 -2.9204 0.4040

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.489758115 Eh

Energy Value Units
HF -989.4897581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3421 2.4008 0.2844 2.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6919 -127.7357 -126.2115 -6.1366 -2.8998 0.3347

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