GENERAL INFO

Title: carbendazim_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397367
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H9N3O2
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: -663.344421371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6533 -0.2897 0.0013 4.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4176 -73.9853 -84.6261 5.4170 0.0003 -0.0019

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Energies

Energy Value Units
SCF Done: -663.344421371 Eh
Zero-point correction 0.177170 Eh
Thermal correction to Energy 0.188736 Eh
Thermal correction to Enthalpy 0.189680 Eh
Thermal correction to Gibbs Free Energy 0.139147 Eh
Sum of electronic and zero-point Energies -663.167252 Eh
Sum of electronic and thermal Energies -663.155685 Eh
Sum of electronic and thermal Enthalpies -663.154741 Eh
Sum of electronic and thermal Free Energies -663.205274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6533 -0.2897 0.0013 4.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4176 -73.9853 -84.6261 5.4170 0.0003 -0.0019

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Energies

Energy Value Units
SCF Done: -663.344421371 Eh

Energy Value Units
HF -663.3444214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6533 -0.2897 0.0013 4.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4176 -73.9853 -84.6261 5.4170 0.0003 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -663.344421371 Eh

Energy Value Units
HF -663.3444214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6533 -0.2897 0.0013 4.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4176 -73.9853 -84.6261 5.4170 0.0003 -0.0019

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -663.392680097 Eh

Energy Value Units
HF -663.3926801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5440 -0.4462 0.0013 4.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9718 -73.7648 -84.2524 4.9361 0.0003 -0.0019

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