GENERAL INFO

Title: metyltetraprole_CONF30_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423937
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H17ClN6O2
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

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Energies

Energy Value Units
SCF Done: -1673.77140000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6292 0.1645 2.4028 2.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8136 -168.7158 -167.1183 3.0452 2.9084 0.3036

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Energies

Energy Value Units
SCF Done: -1673.77140000 Eh
Zero-point correction 0.342762 Eh
Thermal correction to Energy 0.366697 Eh
Thermal correction to Enthalpy 0.367641 Eh
Thermal correction to Gibbs Free Energy 0.287053 Eh
Sum of electronic and zero-point Energies -1673.428638 Eh
Sum of electronic and thermal Energies -1673.404703 Eh
Sum of electronic and thermal Enthalpies -1673.403759 Eh
Sum of electronic and thermal Free Energies -1673.484347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6292 0.1645 2.4028 2.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8136 -168.7158 -167.1183 3.0452 2.9084 0.3036

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Energies

Energy Value Units
SCF Done: -1673.77140000 Eh

Energy Value Units
HF -1673.7714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6292 0.1645 2.4028 2.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8136 -168.7158 -167.1183 3.0452 2.9084 0.3036

JOB |

Energies

Energy Value Units
SCF Done: -1673.77140000 Eh

Energy Value Units
HF -1673.7714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6292 0.1645 2.4028 2.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8136 -168.7158 -167.1183 3.0452 2.9084 0.3036

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1673.86134627 Eh

Energy Value Units
HF -1673.8613463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6950 0.2432 2.2518 2.8289

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8876 -167.9064 -166.7934 2.9838 2.6813 0.3259

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