GENERAL INFO

Title: acifluorfen_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365517
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H7ClF3NO5
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: -1728.63817258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1036 -1.3537 -0.2492 3.3951

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0039 -149.8872 -139.8168 -8.5336 10.7159 -5.3389

JOB |

Energies

Energy Value Units
SCF Done: -1728.63817258 Eh
Zero-point correction 0.196228 Eh
Thermal correction to Energy 0.216658 Eh
Thermal correction to Enthalpy 0.217603 Eh
Thermal correction to Gibbs Free Energy 0.142432 Eh
Sum of electronic and zero-point Energies -1728.441945 Eh
Sum of electronic and thermal Energies -1728.421514 Eh
Sum of electronic and thermal Enthalpies -1728.420570 Eh
Sum of electronic and thermal Free Energies -1728.495741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1036 -1.3537 -0.2492 3.3951

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0039 -149.8872 -139.8168 -8.5336 10.7159 -5.3389

JOB |

Energies

Energy Value Units
SCF Done: -1728.63817258 Eh

Energy Value Units
HF -1728.6381726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1036 -1.3537 -0.2492 3.3951

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0039 -149.8872 -139.8168 -8.5336 10.7159 -5.3389

JOB |

Energies

Energy Value Units
SCF Done: -1728.63817258 Eh

Energy Value Units
HF -1728.6381726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1036 -1.3537 -0.2492 3.3951

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0039 -149.8872 -139.8168 -8.5336 10.7159 -5.3389

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1728.73250490 Eh

Energy Value Units
HF -1728.7325049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1268 -1.3059 -0.1982 3.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9419 -148.8871 -139.1465 -7.8973 10.6589 -5.1320

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