GENERAL INFO

Title: benzovindiflupyr_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424416
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H15Cl2F2N3O
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: -2054.88306671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8349 -0.7364 0.9841 4.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5281 -170.3969 -166.3087 14.9212 13.1471 -1.2082

JOB |

Energies

Energy Value Units
SCF Done: -2054.88306671 Eh
Zero-point correction 0.305052 Eh
Thermal correction to Energy 0.328131 Eh
Thermal correction to Enthalpy 0.329075 Eh
Thermal correction to Gibbs Free Energy 0.248638 Eh
Sum of electronic and zero-point Energies -2054.578015 Eh
Sum of electronic and thermal Energies -2054.554936 Eh
Sum of electronic and thermal Enthalpies -2054.553991 Eh
Sum of electronic and thermal Free Energies -2054.634429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8349 -0.7364 0.9841 4.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5281 -170.3969 -166.3087 14.9212 13.1471 -1.2082

JOB |

Energies

Energy Value Units
SCF Done: -2054.88306671 Eh

Energy Value Units
HF -2054.8830667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8349 -0.7364 0.9841 4.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5281 -170.3969 -166.3087 14.9212 13.1471 -1.2082

JOB |

Energies

Energy Value Units
SCF Done: -2054.88306671 Eh

Energy Value Units
HF -2054.8830667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8349 -0.7364 0.9841 4.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5281 -170.3969 -166.3087 14.9212 13.1471 -1.2082

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2054.96899421 Eh

Energy Value Units
HF -2054.9689942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6582 -0.8089 0.9887 4.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2580 -170.0110 -165.4327 14.3361 12.7134 -0.9618

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