GENERAL INFO

Title: benomyl_CONF37_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251661
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: -989.421170352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2200 2.5204 0.3213 2.5503

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3954 -127.4456 -126.7254 -5.9532 -2.9188 0.4023

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Energies

Energy Value Units
SCF Done: -989.421170352 Eh
Zero-point correction 0.317551 Eh
Thermal correction to Energy 0.337411 Eh
Thermal correction to Enthalpy 0.338355 Eh
Thermal correction to Gibbs Free Energy 0.266806 Eh
Sum of electronic and zero-point Energies -989.103619 Eh
Sum of electronic and thermal Energies -989.083759 Eh
Sum of electronic and thermal Enthalpies -989.082815 Eh
Sum of electronic and thermal Free Energies -989.154365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2200 2.5204 0.3213 2.5503

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3954 -127.4455 -126.7254 -5.9532 -2.9188 0.4023

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Energies

Energy Value Units
SCF Done: -989.421170352 Eh

Energy Value Units
HF -989.4211704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2200 2.5204 0.3213 2.5503

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3954 -127.4456 -126.7254 -5.9532 -2.9188 0.4023

JOB |

Energies

Energy Value Units
SCF Done: -989.421170352 Eh

Energy Value Units
HF -989.4211704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2200 2.5204 0.3213 2.5503

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3954 -127.4455 -126.7254 -5.9532 -2.9188 0.4023

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.489758390 Eh

Energy Value Units
HF -989.4897584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3418 2.4016 0.2834 2.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6904 -127.7354 -126.2119 -6.1348 -2.8982 0.3331

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