GENERAL INFO

Title: pyridachlometyl_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397259
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

JOB |

Energies

Energy Value Units
SCF Done: -1424.11694678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7912 -7.2528 -0.2002 9.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6926 -132.1583 -130.7638 15.5816 1.3740 1.8320

JOB |

Energies

Energy Value Units
SCF Done: -1424.11694678 Eh
Zero-point correction 0.237695 Eh
Thermal correction to Energy 0.255931 Eh
Thermal correction to Enthalpy 0.256875 Eh
Thermal correction to Gibbs Free Energy 0.189444 Eh
Sum of electronic and zero-point Energies -1423.879252 Eh
Sum of electronic and thermal Energies -1423.861016 Eh
Sum of electronic and thermal Enthalpies -1423.860071 Eh
Sum of electronic and thermal Free Energies -1423.927503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7912 -7.2528 -0.2002 9.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6926 -132.1583 -130.7638 15.5816 1.3740 1.8320

JOB |

Energies

Energy Value Units
SCF Done: -1424.11694678 Eh

Energy Value Units
HF -1424.1169468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7912 -7.2528 -0.2002 9.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6926 -132.1583 -130.7638 15.5816 1.3740 1.8320

JOB |

Energies

Energy Value Units
SCF Done: -1424.11694678 Eh

Energy Value Units
HF -1424.1169468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7912 -7.2528 -0.2002 9.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6926 -132.1583 -130.7638 15.5816 1.3740 1.8320

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1424.18730490 Eh

Energy Value Units
HF -1424.1873049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6571 -6.9756 -0.1980 8.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2521 -131.9625 -130.1592 15.1680 1.3952 1.7623

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