GENERAL INFO

Title: benomyl_CONF82_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251635
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: -989.419807157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4140 1.8906 0.3754 2.3905

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4230 -119.3901 -126.9396 -11.7951 1.2970 -1.5980

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Energies

Energy Value Units
SCF Done: -989.419807156 Eh
Zero-point correction 0.317220 Eh
Thermal correction to Energy 0.337261 Eh
Thermal correction to Enthalpy 0.338206 Eh
Thermal correction to Gibbs Free Energy 0.266197 Eh
Sum of electronic and zero-point Energies -989.102587 Eh
Sum of electronic and thermal Energies -989.082546 Eh
Sum of electronic and thermal Enthalpies -989.081602 Eh
Sum of electronic and thermal Free Energies -989.153610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4140 1.8906 0.3754 2.3905

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4230 -119.3901 -126.9396 -11.7951 1.2970 -1.5980

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Energies

Energy Value Units
SCF Done: -989.419807157 Eh

Energy Value Units
HF -989.4198072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4139 1.8906 0.3754 2.3905

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4230 -119.3901 -126.9396 -11.7951 1.2970 -1.5980

JOB |

Energies

Energy Value Units
SCF Done: -989.419807157 Eh

Energy Value Units
HF -989.4198072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4139 1.8906 0.3754 2.3905

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4230 -119.3901 -126.9396 -11.7951 1.2970 -1.5980

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.488547971 Eh

Energy Value Units
HF -989.488548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2264 1.8982 0.3478 2.2865

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6211 -119.8307 -126.4258 -11.8865 1.2384 -1.6612

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