GENERAL INFO

Title: benomyl_CONF36_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251662
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: -989.421170335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2203 2.5204 0.3218 2.5504

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3956 -127.4465 -126.7250 -5.9539 -2.9201 0.4020

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Energies

Energy Value Units
SCF Done: -989.421170335 Eh
Zero-point correction 0.317551 Eh
Thermal correction to Energy 0.337411 Eh
Thermal correction to Enthalpy 0.338356 Eh
Thermal correction to Gibbs Free Energy 0.266808 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 -989.154362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2203 2.5204 0.3218 2.5504

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3956 -127.4465 -126.7250 -5.9539 -2.9201 0.4020

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Energies

Energy Value Units
SCF Done: -989.421170335 Eh

Energy Value Units
HF -989.4211703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2203 2.5204 0.3218 2.5504

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3955 -127.4465 -126.7250 -5.9539 -2.9201 0.4020

JOB |

Energies

Energy Value Units
SCF Done: -989.421170335 Eh

Energy Value Units
HF -989.4211703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2203 2.5204 0.3218 2.5504

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3955 -127.4465 -126.7250 -5.9539 -2.9201 0.4020

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.489758532 Eh

Energy Value Units
HF -989.4897585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3421 2.4016 0.2839 2.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6905 -127.7363 -126.2115 -6.1356 -2.8995 0.3328

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