GENERAL INFO

Title: benzovindiflupyr_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424415
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: -2054.88273681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8463 -0.0649 2.4437 5.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4359 -169.9292 -167.8063 12.6771 4.2248 -0.3164

JOB |

Energies

Energy Value Units
SCF Done: -2054.88273681 Eh
Zero-point correction 0.304978 Eh
Thermal correction to Energy 0.328100 Eh
Thermal correction to Enthalpy 0.329044 Eh
Thermal correction to Gibbs Free Energy 0.248107 Eh
Sum of electronic and zero-point Energies -2054.577759 Eh
Sum of electronic and thermal Energies -2054.554637 Eh
Sum of electronic and thermal Enthalpies -2054.553693 Eh
Sum of electronic and thermal Free Energies -2054.634630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8463 -0.0649 2.4437 5.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4359 -169.9292 -167.8063 12.6771 4.2248 -0.3164

JOB |

Energies

Energy Value Units
SCF Done: -2054.88273681 Eh

Energy Value Units
HF -2054.8827368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8463 -0.0649 2.4437 5.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4359 -169.9292 -167.8063 12.6771 4.2248 -0.3164

JOB |

Energies

Energy Value Units
SCF Done: -2054.88273681 Eh

Energy Value Units
HF -2054.8827368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8463 -0.0649 2.4437 5.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4359 -169.9292 -167.8063 12.6771 4.2248 -0.3164

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2054.96872302 Eh

Energy Value Units
HF -2054.968723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6695 -0.1557 2.4076 5.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3048 -169.5828 -166.8395 12.1796 4.0848 -0.1010

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