GENERAL INFO

Title: metyltetrapole_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233668
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1673.77578923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4810 0.6733 1.8806 2.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6716 -165.8370 -168.9364 -1.9566 -0.5438 0.9034

JOB |

Energies

Energy Value Units
SCF Done: -1673.77578923 Eh
Zero-point correction 0.342834 Eh
Thermal correction to Energy 0.366722 Eh
Thermal correction to Enthalpy 0.367666 Eh
Thermal correction to Gibbs Free Energy 0.286846 Eh
Sum of electronic and zero-point Energies -1673.432955 Eh
Sum of electronic and thermal Energies -1673.409067 Eh
Sum of electronic and thermal Enthalpies -1673.408123 Eh
Sum of electronic and thermal Free Energies -1673.488943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4810 0.6733 1.8806 2.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6716 -165.8370 -168.9364 -1.9566 -0.5438 0.9034

JOB |

Energies

Energy Value Units
SCF Done: -1673.77578923 Eh

Energy Value Units
HF -1673.7757892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4810 0.6733 1.8806 2.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6716 -165.8370 -168.9365 -1.9566 -0.5438 0.9034

JOB |

Energies

Energy Value Units
SCF Done: -1673.77578923 Eh

Energy Value Units
HF -1673.7757892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4810 0.6733 1.8806 2.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6716 -165.8370 -168.9365 -1.9566 -0.5438 0.9034

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1673.86605063 Eh

Energy Value Units
HF -1673.8660506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5417 0.7488 1.7449 2.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7193 -165.1924 -168.5828 -1.9180 -0.4070 0.9254

Report data Creative Commons License
This HTML file Creative Commons License