GENERAL INFO

Title: pyridachlometyl_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273561
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H11ClF2N2
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

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Energies

Energy Value Units
SCF Done: -1424.11694827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7796 -7.2617 -0.2036 9.2832

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6312 -132.1924 -130.7813 -15.5973 -1.3846 1.8398

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Energies

Energy Value Units
SCF Done: -1424.11694827 Eh
Zero-point correction 0.237695 Eh
Thermal correction to Energy 0.255930 Eh
Thermal correction to Enthalpy 0.256874 Eh
Thermal correction to Gibbs Free Energy 0.189467 Eh
Sum of electronic and zero-point Energies -1423.879254 Eh
Sum of electronic and thermal Energies -1423.861019 Eh
Sum of electronic and thermal Enthalpies -1423.860074 Eh
Sum of electronic and thermal Free Energies -1423.927481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7796 -7.2617 -0.2036 9.2832

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6312 -132.1924 -130.7813 -15.5973 -1.3846 1.8398

JOB |

Energies

Energy Value Units
SCF Done: -1424.11694827 Eh

Energy Value Units
HF -1424.1169483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7796 -7.2617 -0.2036 9.2832

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6312 -132.1924 -130.7813 -15.5973 -1.3846 1.8398

JOB |

Energies

Energy Value Units
SCF Done: -1424.11694827 Eh

Energy Value Units
HF -1424.1169483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7796 -7.2617 -0.2036 9.2832

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6312 -132.1924 -130.7813 -15.5973 -1.3846 1.8398

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1424.18730562 Eh

Energy Value Units
HF -1424.1873056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6460 -6.9844 -0.2014 8.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1923 -131.9960 -130.1764 -15.1828 -1.4060 1.7694

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