GENERAL INFO

Title: acifluorfen_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365520
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: -1728.63851089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0730 -2.3173 -2.9579 4.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0008 -136.4759 -139.1363 -0.0081 1.0803 -3.8358

JOB |

Energies

Energy Value Units
SCF Done: -1728.63851089 Eh
Zero-point correction 0.196240 Eh
Thermal correction to Energy 0.216658 Eh
Thermal correction to Enthalpy 0.217602 Eh
Thermal correction to Gibbs Free Energy 0.142494 Eh
Sum of electronic and zero-point Energies -1728.442271 Eh
Sum of electronic and thermal Energies -1728.421853 Eh
Sum of electronic and thermal Enthalpies -1728.420909 Eh
Sum of electronic and thermal Free Energies -1728.496016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0730 -2.3173 -2.9579 4.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0008 -136.4759 -139.1363 -0.0081 1.0803 -3.8358

JOB |

Energies

Energy Value Units
SCF Done: -1728.63851089 Eh

Energy Value Units
HF -1728.6385109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0730 -2.3173 -2.9579 4.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0008 -136.4759 -139.1363 -0.0081 1.0803 -3.8358

JOB |

Energies

Energy Value Units
SCF Done: -1728.63851089 Eh

Energy Value Units
HF -1728.6385109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0730 -2.3173 -2.9579 4.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0008 -136.4759 -139.1363 -0.0081 1.0803 -3.8358

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1728.73279118 Eh

Energy Value Units
HF -1728.7327912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0640 -2.3105 -2.9178 4.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4715 -135.8371 -138.4780 -0.1388 1.2433 -3.6873

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