GENERAL INFO

Title: carbendazim_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251562
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -663.342658118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2486 1.5637 0.0021 4.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1197 -81.1094 -84.7188 -6.2712 0.0030 0.0013

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Energies

Energy Value Units
SCF Done: -663.342658118 Eh
Zero-point correction 0.177115 Eh
Thermal correction to Energy 0.188843 Eh
Thermal correction to Enthalpy 0.189787 Eh
Thermal correction to Gibbs Free Energy 0.138599 Eh
Sum of electronic and zero-point Energies -663.165543 Eh
Sum of electronic and thermal Energies -663.153815 Eh
Sum of electronic and thermal Enthalpies -663.152871 Eh
Sum of electronic and thermal Free Energies -663.204059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2486 1.5637 0.0021 4.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1197 -81.1094 -84.7188 -6.2712 0.0030 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -663.342658118 Eh

Energy Value Units
HF -663.3426581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2486 1.5637 0.0021 4.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1197 -81.1094 -84.7188 -6.2712 0.0030 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -663.342658118 Eh

Energy Value Units
HF -663.3426581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2486 1.5637 0.0021 4.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1197 -81.1094 -84.7188 -6.2712 0.0030 0.0013

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -663.390511484 Eh

Energy Value Units
HF -663.3905115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3543 1.4040 0.0021 4.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6484 -80.8804 -84.3318 -6.5729 0.0029 0.0011

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