GENERAL INFO

Title: benomyl_CONF47_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251652
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: -989.421315498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1280 2.4787 0.3831 2.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8645 -127.9927 -126.5371 1.5280 5.8548 0.0823

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Energies

Energy Value Units
SCF Done: -989.421315498 Eh
Zero-point correction 0.317123 Eh
Thermal correction to Energy 0.337144 Eh
Thermal correction to Enthalpy 0.338089 Eh
Thermal correction to Gibbs Free Energy 0.265984 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 -989.155331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1280 2.4787 0.3831 2.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8645 -127.9928 -126.5371 1.5280 5.8547 0.0823

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Energies

Energy Value Units
SCF Done: -989.421315498 Eh

Energy Value Units
HF -989.4213155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1280 2.4787 0.3831 2.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8644 -127.9927 -126.5371 1.5280 5.8548 0.0823

JOB |

Energies

Energy Value Units
SCF Done: -989.421315498 Eh

Energy Value Units
HF -989.4213155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1280 2.4787 0.3831 2.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8644 -127.9927 -126.5371 1.5280 5.8548 0.0823

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.490012022 Eh

Energy Value Units
HF -989.490012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0131 2.3887 0.3201 2.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0876 -128.3513 -126.0594 1.6479 5.8561 0.0072

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