GENERAL INFO

Title: oxyfluorfen_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365313
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H11ClF3NO4
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: -1693.89697948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3825 -0.0400 -1.3209 4.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.2493 -137.8530 -139.0466 -3.0952 0.9884 4.4279

JOB |

Energies

Energy Value Units
SCF Done: -1693.89697948 Eh
Zero-point correction 0.242061 Eh
Thermal correction to Energy 0.263644 Eh
Thermal correction to Enthalpy 0.264589 Eh
Thermal correction to Gibbs Free Energy 0.186776 Eh
Sum of electronic and zero-point Energies -1693.654918 Eh
Sum of electronic and thermal Energies -1693.633335 Eh
Sum of electronic and thermal Enthalpies -1693.632391 Eh
Sum of electronic and thermal Free Energies -1693.710204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3825 -0.0400 -1.3209 4.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.2493 -137.8530 -139.0466 -3.0952 0.9884 4.4279

JOB |

Energies

Energy Value Units
SCF Done: -1693.89697948 Eh

Energy Value Units
HF -1693.8969795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3825 -0.0400 -1.3209 4.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.2493 -137.8530 -139.0466 -3.0952 0.9884 4.4279

JOB |

Energies

Energy Value Units
SCF Done: -1693.89697948 Eh

Energy Value Units
HF -1693.8969795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3825 -0.0400 -1.3209 4.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.2493 -137.8530 -139.0466 -3.0952 0.9884 4.4279

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1693.98957948 Eh

Energy Value Units
HF -1693.9895795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3079 -0.0112 -1.2718 4.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5755 -136.9596 -138.6224 -2.6855 1.0594 4.2702

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