GENERAL INFO

Title: benomyl_CONF65_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251642
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: -989.420730871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2112 1.9987 0.4593 2.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6542 -121.2230 -127.3593 -9.9173 3.5880 -1.9704

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Energies

Energy Value Units
SCF Done: -989.420730871 Eh
Zero-point correction 0.316945 Eh
Thermal correction to Energy 0.337114 Eh
Thermal correction to Enthalpy 0.338058 Eh
Thermal correction to Gibbs Free Energy 0.265448 Eh
Sum of electronic and zero-point Energies -989.103785 Eh
Sum of electronic and thermal Energies -989.083617 Eh
Sum of electronic and thermal Enthalpies -989.082673 Eh
Sum of electronic and thermal Free Energies -989.155283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2112 1.9987 0.4593 2.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6542 -121.2230 -127.3593 -9.9173 3.5880 -1.9704

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Energies

Energy Value Units
SCF Done: -989.420730871 Eh

Energy Value Units
HF -989.4207309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2112 1.9987 0.4593 2.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6542 -121.2231 -127.3593 -9.9173 3.5880 -1.9704

JOB |

Energies

Energy Value Units
SCF Done: -989.420730871 Eh

Energy Value Units
HF -989.4207309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2112 1.9987 0.4593 2.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6542 -121.2231 -127.3593 -9.9173 3.5880 -1.9704

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.489530412 Eh

Energy Value Units
HF -989.4895304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0275 1.9836 0.4061 2.2705

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8404 -121.6481 -126.8661 -9.9344 3.5756 -2.0361

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