GENERAL INFO

Title: metyltetrapole_CONF33_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233663
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: -1673.77139993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6285 0.1662 2.4007 2.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8112 -168.7106 -167.1222 3.0383 2.9043 0.3094

JOB |

Energies

Energy Value Units
SCF Done: -1673.77139993 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 0.287059 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 -1673.484341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6285 0.1662 2.4007 2.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8112 -168.7106 -167.1222 3.0383 2.9044 0.3094

JOB |

Energies

Energy Value Units
SCF Done: -1673.77139993 Eh

Energy Value Units
HF -1673.7713999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6285 0.1662 2.4007 2.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8112 -168.7106 -167.1222 3.0383 2.9043 0.3094

JOB |

Energies

Energy Value Units
SCF Done: -1673.77139993 Eh

Energy Value Units
HF -1673.7713999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6285 0.1662 2.4007 2.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8112 -168.7106 -167.1222 3.0383 2.9043 0.3094

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1673.86134511 Eh

Energy Value Units
HF -1673.8613451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6943 0.2449 2.2497 2.8270

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8851 -167.9014 -166.7974 2.9770 2.6776 0.3315

Report data Creative Commons License
This HTML file Creative Commons License