GENERAL INFO

Title: metyltetrapole_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233665
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: -1673.77139989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6293 0.1658 2.4025 2.9076

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8109 -168.7205 -167.1166 3.0393 2.9051 0.3028

JOB |

Energies

Energy Value Units
SCF Done: -1673.77139989 Eh
Zero-point correction 0.342761 Eh
Thermal correction to Energy 0.366696 Eh
Thermal correction to Enthalpy 0.367640 Eh
Thermal correction to Gibbs Free Energy 0.287048 Eh
Sum of electronic and zero-point Energies -1673.428639 Eh
Sum of electronic and thermal Energies -1673.404704 Eh
Sum of electronic and thermal Enthalpies -1673.403760 Eh
Sum of electronic and thermal Free Energies -1673.484352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6293 0.1658 2.4025 2.9076

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8109 -168.7205 -167.1166 3.0393 2.9051 0.3028

JOB |

Energies

Energy Value Units
SCF Done: -1673.77139989 Eh

Energy Value Units
HF -1673.7713999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6293 0.1658 2.4025 2.9076

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8109 -168.7205 -167.1166 3.0393 2.9051 0.3028

JOB |

Energies

Energy Value Units
SCF Done: -1673.77139989 Eh

Energy Value Units
HF -1673.7713999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6293 0.1658 2.4025 2.9076

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8109 -168.7205 -167.1166 3.0393 2.9051 0.3028

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1673.86134543 Eh

Energy Value Units
HF -1673.8613454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6951 0.2444 2.2516 2.8289

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8848 -167.9110 -166.7918 2.9779 2.6781 0.3249

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