GENERAL INFO

Title: epyrifenacil_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286521
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H16ClF4N3O6
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: -2285.66048040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9437 4.5133 -1.2036 5.5212

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3003 -200.2084 -207.9592 -2.1705 -11.1802 8.0885

JOB |

Energies

Energy Value Units
SCF Done: -2285.66048040 Eh
Zero-point correction 0.357905 Eh
Thermal correction to Energy 0.389441 Eh
Thermal correction to Enthalpy 0.390386 Eh
Thermal correction to Gibbs Free Energy 0.291953 Eh
Sum of electronic and zero-point Energies -2285.302575 Eh
Sum of electronic and thermal Energies -2285.271039 Eh
Sum of electronic and thermal Enthalpies -2285.270095 Eh
Sum of electronic and thermal Free Energies -2285.368527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9437 4.5133 -1.2036 5.5212

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3003 -200.2084 -207.9592 -2.1705 -11.1802 8.0885

JOB |

Energies

Energy Value Units
SCF Done: -2285.66048040 Eh

Energy Value Units
HF -2285.6604804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9437 4.5133 -1.2036 5.5212

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3003 -200.2084 -207.9592 -2.1705 -11.1802 8.0885

JOB |

Energies

Energy Value Units
SCF Done: -2285.66048040 Eh

Energy Value Units
HF -2285.6604804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9437 4.5133 -1.2036 5.5212

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3003 -200.2084 -207.9592 -2.1704 -11.1802 8.0885

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2285.79399787 Eh

Energy Value Units
HF -2285.7939979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9929 4.3710 -1.2833 5.4507

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9730 -199.5699 -207.2199 -2.1727 -10.8406 7.7036

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