GENERAL INFO

Title: metyltetrapole_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233669
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: -1673.77578924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4806 0.6741 1.8833 2.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6739 -165.8538 -168.9262 1.9744 0.5891 0.8904

JOB |

Energies

Energy Value Units
SCF Done: -1673.77578924 Eh
Zero-point correction 0.342834 Eh
Thermal correction to Energy 0.366725 Eh
Thermal correction to Enthalpy 0.367669 Eh
Thermal correction to Gibbs Free Energy 0.286852 Eh
Sum of electronic and zero-point Energies -1673.432955 Eh
Sum of electronic and thermal Energies -1673.409064 Eh
Sum of electronic and thermal Enthalpies -1673.408120 Eh
Sum of electronic and thermal Free Energies -1673.488937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4806 0.6741 1.8833 2.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6739 -165.8538 -168.9262 1.9744 0.5891 0.8904

JOB |

Energies

Energy Value Units
SCF Done: -1673.77578924 Eh

Energy Value Units
HF -1673.7757892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4806 0.6741 1.8833 2.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6739 -165.8538 -168.9262 1.9744 0.5891 0.8904

JOB |

Energies

Energy Value Units
SCF Done: -1673.77578924 Eh

Energy Value Units
HF -1673.7757892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4806 0.6741 1.8833 2.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6739 -165.8538 -168.9262 1.9744 0.5891 0.8904

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1673.86605263 Eh

Energy Value Units
HF -1673.8660526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5412 0.7494 1.7476 2.4476

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7215 -165.2087 -168.5726 1.9352 0.4511 0.9126

Report data Creative Commons License
This HTML file Creative Commons License