GENERAL INFO

Title: fluroxypyr_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378112
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H5Cl2FN2O3
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: -1625.46437965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1986 1.4204 -0.0421 1.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6448 -101.0651 -100.4867 -9.6219 -4.3413 -1.2099

JOB |

Energies

Energy Value Units
SCF Done: -1625.46437965 Eh
Zero-point correction 0.125670 Eh
Thermal correction to Energy 0.139855 Eh
Thermal correction to Enthalpy 0.140799 Eh
Thermal correction to Gibbs Free Energy 0.082883 Eh
Sum of electronic and zero-point Energies -1625.338709 Eh
Sum of electronic and thermal Energies -1625.324524 Eh
Sum of electronic and thermal Enthalpies -1625.323580 Eh
Sum of electronic and thermal Free Energies -1625.381497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1986 1.4204 -0.0421 1.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6448 -101.0651 -100.4867 -9.6219 -4.3413 -1.2099

JOB |

Energies

Energy Value Units
SCF Done: -1625.46437965 Eh

Energy Value Units
HF -1625.4643797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1986 1.4204 -0.0421 1.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6448 -101.0651 -100.4867 -9.6219 -4.3413 -1.2099

JOB |

Energies

Energy Value Units
SCF Done: -1625.46437965 Eh

Energy Value Units
HF -1625.4643797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1986 1.4204 -0.0421 1.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6448 -101.0651 -100.4867 -9.6219 -4.3413 -1.2099

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1625.52638948 Eh

Energy Value Units
HF -1625.5263895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0959 1.3247 -0.1633 1.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7462 -100.2656 -99.9961 -9.2556 -4.4330 -1.1450

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