GENERAL INFO

Title: benomyl_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251672
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: -989.420906556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5730 2.2504 0.6298 2.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1465 -125.8661 -126.8201 4.0710 -5.5917 -1.4601

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Energies

Energy Value Units
SCF Done: -989.420906556 Eh
Zero-point correction 0.316990 Eh
Thermal correction to Energy 0.337068 Eh
Thermal correction to Enthalpy 0.338012 Eh
Thermal correction to Gibbs Free Energy 0.265429 Eh
Sum of electronic and zero-point Energies -989.103917 Eh
Sum of electronic and thermal Energies -989.083838 Eh
Sum of electronic and thermal Enthalpies -989.082894 Eh
Sum of electronic and thermal Free Energies -989.155478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5731 2.2504 0.6298 2.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1464 -125.8661 -126.8201 4.0710 -5.5917 -1.4601

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Energies

Energy Value Units
SCF Done: -989.420906556 Eh

Energy Value Units
HF -989.4209066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5730 2.2504 0.6298 2.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1465 -125.8661 -126.8201 4.0710 -5.5917 -1.4601

JOB |

Energies

Energy Value Units
SCF Done: -989.420906556 Eh

Energy Value Units
HF -989.4209066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5730 2.2504 0.6298 2.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1465 -125.8661 -126.8201 4.0710 -5.5917 -1.4601

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.489590012 Eh

Energy Value Units
HF -989.48959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4185 2.1859 0.5678 2.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3487 -126.2305 -126.3683 3.9924 -5.5616 -1.5721

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