GENERAL INFO

Title: benomyl_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251683
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: -989.420905936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5772 2.2505 0.6328 2.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1724 -125.8327 -126.8241 -4.1119 5.5882 -1.4750

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Energies

Energy Value Units
SCF Done: -989.420905936 Eh
Zero-point correction 0.316988 Eh
Thermal correction to Energy 0.337067 Eh
Thermal correction to Enthalpy 0.338012 Eh
Thermal correction to Gibbs Free Energy 0.265408 Eh
Sum of electronic and zero-point Energies -989.103918 Eh
Sum of electronic and thermal Energies -989.083839 Eh
Sum of electronic and thermal Enthalpies -989.082894 Eh
Sum of electronic and thermal Free Energies -989.155498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5772 2.2505 0.6328 2.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1723 -125.8326 -126.8241 -4.1118 5.5882 -1.4750

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Energies

Energy Value Units
SCF Done: -989.420905936 Eh

Energy Value Units
HF -989.4209059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5772 2.2505 0.6328 2.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1724 -125.8327 -126.8241 -4.1119 5.5882 -1.4750

JOB |

Energies

Energy Value Units
SCF Done: -989.420905936 Eh

Energy Value Units
HF -989.4209059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5772 2.2505 0.6328 2.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1724 -125.8327 -126.8241 -4.1119 5.5882 -1.4750

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.489590173 Eh

Energy Value Units
HF -989.4895902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4224 2.1864 0.5709 2.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3740 -126.1971 -126.3723 -4.0341 5.5579 -1.5865

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