GENERAL INFO

Title: Pyridalyl_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352318
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: -3115.56547649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9598 0.9623 -0.8170 1.5858

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5172 -207.2434 -189.4387 -9.7827 7.2338 -4.4140

JOB |

Energies

Energy Value Units
SCF Done: -3115.56547649 Eh
Zero-point correction 0.296568 Eh
Thermal correction to Energy 0.323857 Eh
Thermal correction to Enthalpy 0.324801 Eh
Thermal correction to Gibbs Free Energy 0.234874 Eh
Sum of electronic and zero-point Energies -3115.268908 Eh
Sum of electronic and thermal Energies -3115.241619 Eh
Sum of electronic and thermal Enthalpies -3115.240675 Eh
Sum of electronic and thermal Free Energies -3115.330602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9598 0.9623 -0.8170 1.5858

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5172 -207.2434 -189.4387 -9.7827 7.2338 -4.4140

JOB |

Energies

Energy Value Units
SCF Done: -3115.56547649 Eh

Energy Value Units
HF -3115.5654765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9598 0.9623 -0.8170 1.5858

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5172 -207.2434 -189.4387 -9.7827 7.2338 -4.4140

JOB |

Energies

Energy Value Units
SCF Done: -3115.56547649 Eh

Energy Value Units
HF -3115.5654765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9598 0.9623 -0.8170 1.5858

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5172 -207.2434 -189.4387 -9.7827 7.2338 -4.4140

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3115.67572636 Eh

Energy Value Units
HF -3115.6757264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8723 0.8768 -0.7880 1.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4477 -205.6219 -188.7384 -9.2005 7.1794 -4.3322

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