GENERAL INFO

Title: Pyridalyl_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352319
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: -3115.56547656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9593 0.9604 -0.8186 1.5851

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5076 -207.2541 -189.4383 -9.7644 7.2396 -4.4023

JOB |

Energies

Energy Value Units
SCF Done: -3115.56547656 Eh
Zero-point correction 0.296570 Eh
Thermal correction to Energy 0.323857 Eh
Thermal correction to Enthalpy 0.324801 Eh
Thermal correction to Gibbs Free Energy 0.234892 Eh
Sum of electronic and zero-point Energies -3115.268907 Eh
Sum of electronic and thermal Energies -3115.241620 Eh
Sum of electronic and thermal Enthalpies -3115.240676 Eh
Sum of electronic and thermal Free Energies -3115.330585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9593 0.9604 -0.8186 1.5851

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5076 -207.2541 -189.4383 -9.7644 7.2396 -4.4023

JOB |

Energies

Energy Value Units
SCF Done: -3115.56547656 Eh

Energy Value Units
HF -3115.5654766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9593 0.9604 -0.8186 1.5851

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5076 -207.2541 -189.4383 -9.7644 7.2396 -4.4023

JOB |

Energies

Energy Value Units
SCF Done: -3115.56547656 Eh

Energy Value Units
HF -3115.5654766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9593 0.9604 -0.8186 1.5851

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5076 -207.2541 -189.4383 -9.7644 7.2396 -4.4023

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3115.67572543 Eh

Energy Value Units
HF -3115.6757254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8718 0.8751 -0.7894 1.4659

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4389 -205.6321 -188.7379 -9.1831 7.1849 -4.3210

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