GENERAL INFO

Title: metyltetrapole_CONF34_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233662
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: -1673.77139953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6291 -0.1670 2.3988 2.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8122 -168.6933 -167.1253 3.0407 -2.9132 -0.3297

JOB |

Energies

Energy Value Units
SCF Done: -1673.77139953 Eh
Zero-point correction 0.342765 Eh
Thermal correction to Energy 0.366695 Eh
Thermal correction to Enthalpy 0.367639 Eh
Thermal correction to Gibbs Free Energy 0.287101 Eh
Sum of electronic and zero-point Energies -1673.428635 Eh
Sum of electronic and thermal Energies -1673.404705 Eh
Sum of electronic and thermal Enthalpies -1673.403760 Eh
Sum of electronic and thermal Free Energies -1673.484299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6291 -0.1670 2.3988 2.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8122 -168.6933 -167.1253 3.0407 -2.9132 -0.3297

JOB |

Energies

Energy Value Units
SCF Done: -1673.77139953 Eh

Energy Value Units
HF -1673.7713995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6291 -0.1670 2.3988 2.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8122 -168.6933 -167.1253 3.0407 -2.9132 -0.3297

JOB |

Energies

Energy Value Units
SCF Done: -1673.77139953 Eh

Energy Value Units
HF -1673.7713995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6291 -0.1670 2.3988 2.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8122 -168.6933 -167.1253 3.0407 -2.9132 -0.3297

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1673.86134656 Eh

Energy Value Units
HF -1673.8613466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6949 -0.2457 2.2478 2.8259

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8856 -167.8845 -166.8003 2.9792 -2.6865 -0.3517

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