GENERAL INFO

Title: benomyl_CONF40_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251658
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: -989.421034032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3730 2.6275 -0.0770 2.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3873 -128.1439 -126.9417 -6.4955 -1.1000 0.4578

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Energies

Energy Value Units
SCF Done: -989.421034032 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 0.265667 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 -989.155367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3730 2.6275 -0.0770 2.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3873 -128.1439 -126.9417 -6.4955 -1.1000 0.4578

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Energies

Energy Value Units
SCF Done: -989.421034031 Eh

Energy Value Units
HF -989.421034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3730 2.6275 -0.0770 2.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3873 -128.1439 -126.9417 -6.4955 -1.1000 0.4578

JOB |

Energies

Energy Value Units
SCF Done: -989.421034031 Eh

Energy Value Units
HF -989.421034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3730 2.6275 -0.0770 2.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3873 -128.1439 -126.9417 -6.4955 -1.1000 0.4578

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.489826678 Eh

Energy Value Units
HF -989.4898267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5073 2.5098 -0.0749 2.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7240 -128.4582 -126.4123 -6.6572 -1.0448 0.4226

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