GENERAL INFO

Title: benzovindiflupyr_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424414
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: -2054.88196991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3399 -1.3970 1.4939 4.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8574 -152.5463 -169.2770 24.6482 2.5315 -7.4810

JOB |

Energies

Energy Value Units
SCF Done: -2054.88196991 Eh
Zero-point correction 0.304855 Eh
Thermal correction to Energy 0.327907 Eh
Thermal correction to Enthalpy 0.328851 Eh
Thermal correction to Gibbs Free Energy 0.248726 Eh
Sum of electronic and zero-point Energies -2054.577115 Eh
Sum of electronic and thermal Energies -2054.554063 Eh
Sum of electronic and thermal Enthalpies -2054.553119 Eh
Sum of electronic and thermal Free Energies -2054.633244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3399 -1.3970 1.4939 4.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8574 -152.5463 -169.2770 24.6482 2.5315 -7.4810

JOB |

Energies

Energy Value Units
SCF Done: -2054.88196991 Eh

Energy Value Units
HF -2054.8819699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3399 -1.3970 1.4939 4.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8574 -152.5463 -169.2770 24.6482 2.5315 -7.4810

JOB |

Energies

Energy Value Units
SCF Done: -2054.88196991 Eh

Energy Value Units
HF -2054.8819699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3399 -1.3970 1.4939 4.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8574 -152.5463 -169.2770 24.6482 2.5315 -7.4810

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2054.96780434 Eh

Energy Value Units
HF -2054.9678043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2593 -1.3577 1.4122 4.6882

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0371 -152.4255 -168.3551 23.6740 2.4233 -7.2230

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