GENERAL INFO

Title: benomyl_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251646
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: -989.421315114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1293 2.4774 0.3839 2.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8672 -127.9888 -126.5372 -1.5128 -5.8578 0.0705

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Energies

Energy Value Units
SCF Done: -989.421315114 Eh
Zero-point correction 0.317123 Eh
Thermal correction to Energy 0.337144 Eh
Thermal correction to Enthalpy 0.338088 Eh
Thermal correction to Gibbs Free Energy 0.265996 Eh
Sum of electronic and zero-point Energies -989.104192 Eh
Sum of electronic and thermal Energies -989.084171 Eh
Sum of electronic and thermal Enthalpies -989.083227 Eh
Sum of electronic and thermal Free Energies -989.155319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1293 2.4774 0.3839 2.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8672 -127.9888 -126.5372 -1.5128 -5.8578 0.0705

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Energies

Energy Value Units
SCF Done: -989.421315114 Eh

Energy Value Units
HF -989.4213151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1293 2.4774 0.3839 2.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8672 -127.9888 -126.5372 -1.5128 -5.8578 0.0705

JOB |

Energies

Energy Value Units
SCF Done: -989.421315114 Eh

Energy Value Units
HF -989.4213151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1293 2.4774 0.3839 2.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8672 -127.9888 -126.5372 -1.5128 -5.8578 0.0705

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.490011914 Eh

Energy Value Units
HF -989.4900119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0119 2.3874 0.3209 2.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0900 -128.3475 -126.0596 -1.6324 -5.8590 -0.0045

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