GENERAL INFO

Title: benzovindiflupyr_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250276
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: -2054.88029035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7389 -0.0458 0.1863 4.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6110 -154.4169 -165.0471 27.0747 -8.0329 1.3313

JOB |

Energies

Energy Value Units
SCF Done: -2054.88029035 Eh
Zero-point correction 0.304866 Eh
Thermal correction to Energy 0.327872 Eh
Thermal correction to Enthalpy 0.328817 Eh
Thermal correction to Gibbs Free Energy 0.248849 Eh
Sum of electronic and zero-point Energies -2054.575424 Eh
Sum of electronic and thermal Energies -2054.552418 Eh
Sum of electronic and thermal Enthalpies -2054.551474 Eh
Sum of electronic and thermal Free Energies -2054.631442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7389 -0.0458 0.1863 4.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6110 -154.4169 -165.0471 27.0747 -8.0329 1.3313

JOB |

Energies

Energy Value Units
SCF Done: -2054.88029035 Eh

Energy Value Units
HF -2054.8802904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7389 -0.0458 0.1863 4.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6110 -154.4169 -165.0471 27.0747 -8.0329 1.3313

JOB |

Energies

Energy Value Units
SCF Done: -2054.88029035 Eh

Energy Value Units
HF -2054.8802904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7389 -0.0458 0.1863 4.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6110 -154.4169 -165.0471 27.0747 -8.0329 1.3313

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2054.96616720 Eh

Energy Value Units
HF -2054.9661672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6554 -0.0784 0.2169 4.6611

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9226 -154.1734 -164.3213 26.0812 -7.9161 1.1418

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