GENERAL INFO

Title: Indoxacarb_CONF144_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346803
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2299.75237005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0467 -1.7151 2.7460 5.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.2728 -207.4414 -202.3427 -43.1404 3.3848 2.1781

JOB |

Energies

Energy Value Units
SCF Done: -2299.75237005 Eh
Zero-point correction 0.376101 Eh
Thermal correction to Energy 0.407833 Eh
Thermal correction to Enthalpy 0.408778 Eh
Thermal correction to Gibbs Free Energy 0.310169 Eh
Sum of electronic and zero-point Energies -2299.376269 Eh
Sum of electronic and thermal Energies -2299.344537 Eh
Sum of electronic and thermal Enthalpies -2299.343592 Eh
Sum of electronic and thermal Free Energies -2299.442201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0467 -1.7151 2.7460 5.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.2728 -207.4414 -202.3427 -43.1404 3.3848 2.1781

JOB |

Energies

Energy Value Units
SCF Done: -2299.75237005 Eh

Energy Value Units
HF -2299.7523701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0467 -1.7151 2.7460 5.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.2728 -207.4414 -202.3427 -43.1404 3.3848 2.1781

JOB |

Energies

Energy Value Units
SCF Done: -2299.75237005 Eh

Energy Value Units
HF -2299.7523701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0467 -1.7151 2.7460 5.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.2728 -207.4414 -202.3427 -43.1404 3.3848 2.1781

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2299.88426455 Eh

Energy Value Units
HF -2299.8842646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1748 -1.8924 2.6586 6.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.2106 -206.8742 -201.6630 -42.8925 3.0501 2.6507

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