GENERAL INFO

Title: carbendazim_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397366
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: -663.344547635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1580 1.4821 0.0008 4.4142

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6875 -81.1005 -84.7011 -5.7651 0.0024 -0.0035

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Energies

Energy Value Units
SCF Done: -663.344547635 Eh
Zero-point correction 0.177397 Eh
Thermal correction to Energy 0.189097 Eh
Thermal correction to Enthalpy 0.190041 Eh
Thermal correction to Gibbs Free Energy 0.138917 Eh
Sum of electronic and zero-point Energies -663.167151 Eh
Sum of electronic and thermal Energies -663.155451 Eh
Sum of electronic and thermal Enthalpies -663.154507 Eh
Sum of electronic and thermal Free Energies -663.205631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1580 1.4821 0.0008 4.4142

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6875 -81.1005 -84.7011 -5.7651 0.0024 -0.0035

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Energies

Energy Value Units
SCF Done: -663.344547635 Eh

Energy Value Units
HF -663.3445476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1580 1.4821 0.0008 4.4142

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6875 -81.1005 -84.7011 -5.7651 0.0024 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -663.344547635 Eh

Energy Value Units
HF -663.3445476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1580 1.4821 0.0008 4.4142

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6875 -81.1005 -84.7011 -5.7651 0.0024 -0.0035

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -663.392632471 Eh

Energy Value Units
HF -663.3926325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2563 1.3298 0.0007 4.4592

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2409 -80.8838 -84.3054 -6.0368 0.0022 -0.0034

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