GENERAL INFO

Title: oxyfluorfen_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365312
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: -1693.89682663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5548 -4.6901 -1.7903 5.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7035 -148.3426 -139.9981 -25.2111 1.1382 -1.2747

JOB |

Energies

Energy Value Units
SCF Done: -1693.89682663 Eh
Zero-point correction 0.242045 Eh
Thermal correction to Energy 0.263636 Eh
Thermal correction to Enthalpy 0.264580 Eh
Thermal correction to Gibbs Free Energy 0.186847 Eh
Sum of electronic and zero-point Energies -1693.654782 Eh
Sum of electronic and thermal Energies -1693.633190 Eh
Sum of electronic and thermal Enthalpies -1693.632246 Eh
Sum of electronic and thermal Free Energies -1693.709980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5548 -4.6901 -1.7903 5.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7035 -148.3426 -139.9981 -25.2111 1.1382 -1.2747

JOB |

Energies

Energy Value Units
SCF Done: -1693.89682663 Eh

Energy Value Units
HF -1693.8968266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5548 -4.6901 -1.7903 5.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7035 -148.3426 -139.9981 -25.2111 1.1382 -1.2747

JOB |

Energies

Energy Value Units
SCF Done: -1693.89682663 Eh

Energy Value Units
HF -1693.8968266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5548 -4.6901 -1.7903 5.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7035 -148.3426 -139.9981 -25.2111 1.1382 -1.2747

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1693.98925881 Eh

Energy Value Units
HF -1693.9892588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5118 -4.6052 -1.7376 5.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1507 -147.4840 -139.5281 -24.4732 1.1013 -1.1171

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