GENERAL INFO

Title: carbendazim_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251563
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: -663.343337835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0987 -0.3388 0.0014 5.1099

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3466 -73.6785 -84.6194 5.6452 -0.0014 -0.0050

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Energies

Energy Value Units
SCF Done: -663.343337835 Eh
Zero-point correction 0.176814 Eh
Thermal correction to Energy 0.188433 Eh
Thermal correction to Enthalpy 0.189377 Eh
Thermal correction to Gibbs Free Energy 0.138699 Eh
Sum of electronic and zero-point Energies -663.166524 Eh
Sum of electronic and thermal Energies -663.154905 Eh
Sum of electronic and thermal Enthalpies -663.153960 Eh
Sum of electronic and thermal Free Energies -663.204638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0987 -0.3388 0.0014 5.1099

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3466 -73.6785 -84.6194 5.6452 -0.0014 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -663.343337835 Eh

Energy Value Units
HF -663.3433378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0987 -0.3388 0.0014 5.1099

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3466 -73.6785 -84.6194 5.6452 -0.0014 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -663.343337835 Eh

Energy Value Units
HF -663.3433378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0987 -0.3388 0.0014 5.1099

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3466 -73.6785 -84.6194 5.6452 -0.0014 -0.0050

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -663.391262973 Eh

Energy Value Units
HF -663.391263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9846 -0.5051 0.0014 5.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8534 -73.4459 -84.2526 5.1551 -0.0012 -0.0049

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