GENERAL INFO

Title: Indoxacarb_CONF414_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346811
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H17ClF3N3O7
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: -2299.72503479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6240 1.5721 0.6652 4.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4644 -220.2410 -213.7863 -8.2371 1.3337 -1.3896

JOB |

Energies

Energy Value Units
SCF Done: -2299.72503479 Eh
Zero-point correction 0.376472 Eh
Thermal correction to Energy 0.408485 Eh
Thermal correction to Enthalpy 0.409429 Eh
Thermal correction to Gibbs Free Energy 0.308835 Eh
Sum of electronic and zero-point Energies -2299.348563 Eh
Sum of electronic and thermal Energies -2299.316550 Eh
Sum of electronic and thermal Enthalpies -2299.315605 Eh
Sum of electronic and thermal Free Energies -2299.416200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6240 1.5721 0.6652 4.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4644 -220.2410 -213.7863 -8.2371 1.3337 -1.3896

JOB |

Energies

Energy Value Units
SCF Done: -2299.72503478 Eh

Energy Value Units
HF -2299.7250348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6240 1.5721 0.6652 4.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4644 -220.2410 -213.7863 -8.2371 1.3337 -1.3896

JOB |

Energies

Energy Value Units
SCF Done: -2299.72503479 Eh

Energy Value Units
HF -2299.7250348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6240 1.5721 0.6652 4.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4644 -220.2410 -213.7863 -8.2371 1.3337 -1.3896

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2299.85969362 Eh

Energy Value Units
HF -2299.8596936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4836 1.4959 0.7089 3.8569

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.1500 -219.3490 -212.9758 -8.3656 0.8888 -1.0278

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