GENERAL INFO

Title: benomyl_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251659
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: -989.421315289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1287 2.4781 0.3830 2.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8649 -127.9915 -126.5371 -1.5201 -5.8564 0.0751

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Energies

Energy Value Units
SCF Done: -989.421315289 Eh
Zero-point correction 0.317123 Eh
Thermal correction to Energy 0.337144 Eh
Thermal correction to Enthalpy 0.338088 Eh
Thermal correction to Gibbs Free Energy 0.265988 Eh
Sum of electronic and zero-point Energies -989.104192 Eh
Sum of electronic and thermal Energies -989.084171 Eh
Sum of electronic and thermal Enthalpies -989.083227 Eh
Sum of electronic and thermal Free Energies -989.155327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1287 2.4781 0.3830 2.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8649 -127.9915 -126.5371 -1.5201 -5.8564 0.0751

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Energies

Energy Value Units
SCF Done: -989.421315289 Eh

Energy Value Units
HF -989.4213153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1287 2.4781 0.3830 2.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8648 -127.9915 -126.5371 -1.5201 -5.8564 0.0751

JOB |

Energies

Energy Value Units
SCF Done: -989.421315289 Eh

Energy Value Units
HF -989.4213153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1287 2.4781 0.3830 2.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8648 -127.9915 -126.5371 -1.5201 -5.8564 0.0751

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.490011835 Eh

Energy Value Units
HF -989.4900118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0125 2.3880 0.3201 2.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0878 -128.3501 -126.0594 -1.6399 -5.8577 0.0000

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