GENERAL INFO

Title: Pyridalyl_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352320
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H14Cl4F3NO3
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

JOB |

Energies

Energy Value Units
SCF Done: -3115.56575596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8041 -0.5307 -0.4310 1.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.4344 -196.0334 -192.2496 10.4836 12.7065 1.1769

JOB |

Energies

Energy Value Units
SCF Done: -3115.56575596 Eh
Zero-point correction 0.296640 Eh
Thermal correction to Energy 0.323925 Eh
Thermal correction to Enthalpy 0.324870 Eh
Thermal correction to Gibbs Free Energy 0.235083 Eh
Sum of electronic and zero-point Energies -3115.269116 Eh
Sum of electronic and thermal Energies -3115.241830 Eh
Sum of electronic and thermal Enthalpies -3115.240886 Eh
Sum of electronic and thermal Free Energies -3115.330673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8041 -0.5307 -0.4310 1.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.4344 -196.0334 -192.2496 10.4836 12.7065 1.1769

JOB |

Energies

Energy Value Units
SCF Done: -3115.56575596 Eh

Energy Value Units
HF -3115.565756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8041 -0.5307 -0.4310 1.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.4344 -196.0334 -192.2496 10.4836 12.7065 1.1769

JOB |

Energies

Energy Value Units
SCF Done: -3115.56575596 Eh

Energy Value Units
HF -3115.565756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8041 -0.5307 -0.4310 1.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.4344 -196.0334 -192.2496 10.4836 12.7065 1.1769

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3115.67625502 Eh

Energy Value Units
HF -3115.676255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7564 -0.4882 -0.3515 0.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8445 -194.9903 -191.2427 9.9949 12.1649 1.2703

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