GENERAL INFO

Title: oxyfluorfen_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365314
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: -1693.89679829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5250 -4.7158 1.9245 5.3168

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9449 -149.0955 -139.7728 25.0506 -2.3178 -2.1896

JOB |

Energies

Energy Value Units
SCF Done: -1693.89679829 Eh
Zero-point correction 0.242045 Eh
Thermal correction to Energy 0.263638 Eh
Thermal correction to Enthalpy 0.264582 Eh
Thermal correction to Gibbs Free Energy 0.186841 Eh
Sum of electronic and zero-point Energies -1693.654753 Eh
Sum of electronic and thermal Energies -1693.633160 Eh
Sum of electronic and thermal Enthalpies -1693.632216 Eh
Sum of electronic and thermal Free Energies -1693.709958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5250 -4.7158 1.9245 5.3168

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9449 -149.0955 -139.7728 25.0506 -2.3178 -2.1896

JOB |

Energies

Energy Value Units
SCF Done: -1693.89679829 Eh

Energy Value Units
HF -1693.8967983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5250 -4.7158 1.9245 5.3168

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9449 -149.0955 -139.7728 25.0506 -2.3178 -2.1896

JOB |

Energies

Energy Value Units
SCF Done: -1693.89679829 Eh

Energy Value Units
HF -1693.8967983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5250 -4.7158 1.9245 5.3168

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9449 -149.0955 -139.7728 25.0506 -2.3178 -2.1896

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1693.98922857 Eh

Energy Value Units
HF -1693.9892286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4817 -4.6294 1.8833 5.2129

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4206 -148.1715 -139.3281 24.3021 -2.2374 -2.0752

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