GENERAL INFO

Title: Pyridalyl_CONF38_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352317
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: -3115.56484232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4349 -0.4189 -0.9373 1.1149

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5728 -198.7064 -189.8578 12.8697 -9.7824 -4.5041

JOB |

Energies

Energy Value Units
SCF Done: -3115.56484232 Eh
Zero-point correction 0.296582 Eh
Thermal correction to Energy 0.323930 Eh
Thermal correction to Enthalpy 0.324874 Eh
Thermal correction to Gibbs Free Energy 0.234240 Eh
Sum of electronic and zero-point Energies -3115.268260 Eh
Sum of electronic and thermal Energies -3115.240912 Eh
Sum of electronic and thermal Enthalpies -3115.239968 Eh
Sum of electronic and thermal Free Energies -3115.330603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4349 -0.4189 -0.9373 1.1149

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5728 -198.7064 -189.8578 12.8697 -9.7824 -4.5041

JOB |

Energies

Energy Value Units
SCF Done: -3115.56484232 Eh

Energy Value Units
HF -3115.5648423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4349 -0.4189 -0.9373 1.1149

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5728 -198.7064 -189.8578 12.8697 -9.7824 -4.5041

JOB |

Energies

Energy Value Units
SCF Done: -3115.56484232 Eh

Energy Value Units
HF -3115.5648423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4349 -0.4189 -0.9373 1.1149

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5728 -198.7064 -189.8578 12.8697 -9.7824 -4.5041

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3115.67527389 Eh

Energy Value Units
HF -3115.6752739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3808 -0.4846 -0.8619 1.0596

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7347 -197.5928 -189.0056 12.2048 -9.4890 -4.5120

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