GENERAL INFO

Title: Indoxacarb_CONF76_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346810
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: -2299.72488981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4253 2.1595 2.7163 4.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.4046 -222.0442 -201.4785 0.1260 -1.6148 -3.9930

JOB |

Energies

Energy Value Units
SCF Done: -2299.72488981 Eh
Zero-point correction 0.376289 Eh
Thermal correction to Energy 0.408426 Eh
Thermal correction to Enthalpy 0.409370 Eh
Thermal correction to Gibbs Free Energy 0.307098 Eh
Sum of electronic and zero-point Energies -2299.348601 Eh
Sum of electronic and thermal Energies -2299.316464 Eh
Sum of electronic and thermal Enthalpies -2299.315519 Eh
Sum of electronic and thermal Free Energies -2299.417791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4253 2.1595 2.7163 4.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.4046 -222.0442 -201.4785 0.1260 -1.6148 -3.9930

JOB |

Energies

Energy Value Units
SCF Done: -2299.72488981 Eh

Energy Value Units
HF -2299.7248898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4253 2.1595 2.7163 4.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.4046 -222.0442 -201.4785 0.1260 -1.6148 -3.9930

JOB |

Energies

Energy Value Units
SCF Done: -2299.72488981 Eh

Energy Value Units
HF -2299.7248898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4253 2.1595 2.7163 4.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.4046 -222.0442 -201.4785 0.1260 -1.6148 -3.9930

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2299.85968190 Eh

Energy Value Units
HF -2299.8596819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2770 2.2194 2.5485 4.7073

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.0463 -221.5219 -200.9171 -0.1519 -1.7170 -3.7323

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