GENERAL INFO

Title: acifluorfen_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365519
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: -1728.63817255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1046 -1.3534 -0.2493 3.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0049 -149.8941 -139.8092 -8.5276 10.7143 -5.3406

JOB |

Energies

Energy Value Units
SCF Done: -1728.63817255 Eh
Zero-point correction 0.196227 Eh
Thermal correction to Energy 0.216656 Eh
Thermal correction to Enthalpy 0.217600 Eh
Thermal correction to Gibbs Free Energy 0.142453 Eh
Sum of electronic and zero-point Energies -1728.441945 Eh
Sum of electronic and thermal Energies -1728.421516 Eh
Sum of electronic and thermal Enthalpies -1728.420572 Eh
Sum of electronic and thermal Free Energies -1728.495720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1046 -1.3534 -0.2493 3.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0049 -149.8941 -139.8092 -8.5276 10.7143 -5.3406

JOB |

Energies

Energy Value Units
SCF Done: -1728.63817255 Eh

Energy Value Units
HF -1728.6381725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1046 -1.3534 -0.2493 3.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0049 -149.8941 -139.8092 -8.5276 10.7143 -5.3406

JOB |

Energies

Energy Value Units
SCF Done: -1728.63817255 Eh

Energy Value Units
HF -1728.6381725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1046 -1.3534 -0.2493 3.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0049 -149.8941 -139.8092 -8.5276 10.7143 -5.3406

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1728.73250304 Eh

Energy Value Units
HF -1728.732503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1278 -1.3056 -0.1983 3.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9432 -148.8939 -139.1389 -7.8913 10.6571 -5.1333

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