GENERAL INFO

Title: metyltetrapole_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233664
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

JOB |

Energies

Energy Value Units
SCF Done: -1673.77139999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6284 0.1658 2.4011 2.9059

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8124 -168.7124 -167.1220 -3.0382 -2.8998 0.3061

JOB |

Energies

Energy Value Units
SCF Done: -1673.77139999 Eh
Zero-point correction 0.342761 Eh
Thermal correction to Energy 0.366695 Eh
Thermal correction to Enthalpy 0.367639 Eh
Thermal correction to Gibbs Free Energy 0.287054 Eh
Sum of electronic and zero-point Energies -1673.428639 Eh
Sum of electronic and thermal Energies -1673.404705 Eh
Sum of electronic and thermal Enthalpies -1673.403761 Eh
Sum of electronic and thermal Free Energies -1673.484346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6284 0.1658 2.4011 2.9059

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8124 -168.7124 -167.1220 -3.0383 -2.8998 0.3061

JOB |

Energies

Energy Value Units
SCF Done: -1673.77139999 Eh

Energy Value Units
HF -1673.7714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6284 0.1658 2.4011 2.9059

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8124 -168.7124 -167.1220 -3.0382 -2.8998 0.3061

JOB |

Energies

Energy Value Units
SCF Done: -1673.77139999 Eh

Energy Value Units
HF -1673.7714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6284 0.1658 2.4011 2.9059

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8124 -168.7124 -167.1220 -3.0382 -2.8998 0.3061

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1673.86134524 Eh

Energy Value Units
HF -1673.8613452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6942 0.2445 2.2501 2.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8862 -167.9031 -166.7971 -2.9770 -2.6730 0.3283

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