GENERAL INFO

Title: Pyridalyl_CONF66_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352316
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: -3115.56362143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3129 1.4177 0.8441 2.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4343 -201.0060 -191.1723 -13.2293 0.0496 3.9880

JOB |

Energies

Energy Value Units
SCF Done: -3115.56362143 Eh
Zero-point correction 0.296009 Eh
Thermal correction to Energy 0.323523 Eh
Thermal correction to Enthalpy 0.324467 Eh
Thermal correction to Gibbs Free Energy 0.233960 Eh
Sum of electronic and zero-point Energies -3115.267613 Eh
Sum of electronic and thermal Energies -3115.240098 Eh
Sum of electronic and thermal Enthalpies -3115.239154 Eh
Sum of electronic and thermal Free Energies -3115.329661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3129 1.4177 0.8441 2.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4343 -201.0060 -191.1723 -13.2293 0.0496 3.9880

JOB |

Energies

Energy Value Units
SCF Done: -3115.56362143 Eh

Energy Value Units
HF -3115.5636214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3129 1.4177 0.8441 2.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4343 -201.0060 -191.1723 -13.2293 0.0496 3.9880

JOB |

Energies

Energy Value Units
SCF Done: -3115.56362143 Eh

Energy Value Units
HF -3115.5636214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3129 1.4177 0.8441 2.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4343 -201.0060 -191.1723 -13.2293 0.0496 3.9880

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3115.67406408 Eh

Energy Value Units
HF -3115.6740641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2146 1.3141 0.8345 2.7070

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8333 -199.5300 -190.6750 -12.5532 -0.0833 3.8584

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