GENERAL INFO

Title: benomyl_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397378
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
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: -989.420905414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5810 2.2488 0.6344 2.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1886 -125.8093 -126.8314 -4.1468 5.5825 -1.4927

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Energies

Energy Value Units
SCF Done: -989.420905414 Eh
Zero-point correction 0.316987 Eh
Thermal correction to Energy 0.337066 Eh
Thermal correction to Enthalpy 0.338010 Eh
Thermal correction to Gibbs Free Energy 0.265411 Eh
Sum of electronic and zero-point Energies -989.103918 Eh
Sum of electronic and thermal Energies -989.083839 Eh
Sum of electronic and thermal Enthalpies -989.082895 Eh
Sum of electronic and thermal Free Energies -989.155495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5810 2.2488 0.6344 2.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1887 -125.8093 -126.8314 -4.1467 5.5825 -1.4927

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Energies

Energy Value Units
SCF Done: -989.420905414 Eh

Energy Value Units
HF -989.4209054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5810 2.2488 0.6344 2.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1886 -125.8093 -126.8314 -4.1468 5.5825 -1.4927

JOB |

Energies

Energy Value Units
SCF Done: -989.420905414 Eh

Energy Value Units
HF -989.4209054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5810 2.2488 0.6344 2.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1886 -125.8093 -126.8314 -4.1468 5.5825 -1.4927

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.489589802 Eh

Energy Value Units
HF -989.4895898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4261 2.1849 0.5725 2.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3899 -126.1741 -126.3795 -4.0696 5.5521 -1.6039

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