GENERAL INFO

Title: acifluorfen_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286610
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: -1728.63804175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8798 0.9420 2.7876 4.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2603 -153.1856 -136.9409 6.0547 7.9628 4.1334

JOB |

Energies

Energy Value Units
SCF Done: -1728.63804175 Eh
Zero-point correction 0.196219 Eh
Thermal correction to Energy 0.216651 Eh
Thermal correction to Enthalpy 0.217595 Eh
Thermal correction to Gibbs Free Energy 0.142425 Eh
Sum of electronic and zero-point Energies -1728.441822 Eh
Sum of electronic and thermal Energies -1728.421391 Eh
Sum of electronic and thermal Enthalpies -1728.420447 Eh
Sum of electronic and thermal Free Energies -1728.495617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8798 0.9420 2.7876 4.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2603 -153.1856 -136.9409 6.0547 7.9628 4.1334

JOB |

Energies

Energy Value Units
SCF Done: -1728.63804175 Eh

Energy Value Units
HF -1728.6380417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8798 0.9420 2.7876 4.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2603 -153.1856 -136.9409 6.0547 7.9628 4.1334

JOB |

Energies

Energy Value Units
SCF Done: -1728.63804175 Eh

Energy Value Units
HF -1728.6380417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8798 0.9420 2.7876 4.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2603 -153.1856 -136.9409 6.0547 7.9628 4.1334

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1728.73238107 Eh

Energy Value Units
HF -1728.7323811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9025 0.8937 2.7447 4.0935

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2301 -152.0494 -136.3676 5.4106 7.8694 3.9537

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