GENERAL INFO

Title: benomyl_CONF29_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251668
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: -989.421034019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3734 2.6277 -0.0766 2.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3862 -128.1428 -126.9425 6.4950 1.0944 0.4563

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Energies

Energy Value Units
SCF Done: -989.421034019 Eh
Zero-point correction 0.317004 Eh
Thermal correction to Energy 0.337154 Eh
Thermal correction to Enthalpy 0.338098 Eh
Thermal correction to Gibbs Free Energy 0.265672 Eh
Sum of electronic and zero-point Energies -989.104030 Eh
Sum of electronic and thermal Energies -989.083880 Eh
Sum of electronic and thermal Enthalpies -989.082936 Eh
Sum of electronic and thermal Free Energies -989.155362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3734 2.6277 -0.0766 2.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3862 -128.1428 -126.9425 6.4950 1.0944 0.4563

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Energies

Energy Value Units
SCF Done: -989.421034019 Eh

Energy Value Units
HF -989.421034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3734 2.6277 -0.0766 2.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3862 -128.1428 -126.9425 6.4950 1.0944 0.4563

JOB |

Energies

Energy Value Units
SCF Done: -989.421034019 Eh

Energy Value Units
HF -989.421034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3734 2.6277 -0.0766 2.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3862 -128.1428 -126.9425 6.4950 1.0944 0.4563

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.489826634 Eh

Energy Value Units
HF -989.4898266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5078 2.5100 -0.0745 2.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7230 -128.4571 -126.4131 6.6566 1.0393 0.4213

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