GENERAL INFO

Title: benomyl_CONF70_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251638
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: -989.420730886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2109 1.9985 0.4587 2.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6530 -121.2253 -127.3581 -9.9157 3.5893 -1.9671

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Energies

Energy Value Units
SCF Done: -989.420730886 Eh
Zero-point correction 0.316946 Eh
Thermal correction to Energy 0.337114 Eh
Thermal correction to Enthalpy 0.338058 Eh
Thermal correction to Gibbs Free Energy 0.265456 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 -989.155275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2109 1.9985 0.4587 2.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6530 -121.2253 -127.3581 -9.9157 3.5893 -1.9671

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Energies

Energy Value Units
SCF Done: -989.420730886 Eh

Energy Value Units
HF -989.4207309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2109 1.9985 0.4587 2.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6530 -121.2253 -127.3581 -9.9157 3.5893 -1.9671

JOB |

Energies

Energy Value Units
SCF Done: -989.420730886 Eh

Energy Value Units
HF -989.4207309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2109 1.9985 0.4587 2.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6530 -121.2253 -127.3581 -9.9157 3.5893 -1.9671

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.489529992 Eh

Energy Value Units
HF -989.48953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0272 1.9834 0.4055 2.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8392 -121.6502 -126.8649 -9.9327 3.5768 -2.0329

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