GENERAL INFO

Title: Lufenuron_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344281
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H8Cl2F8N2O3
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: -2707.58667552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1409 0.8615 -0.3713 8.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2064 -201.5176 -198.1643 5.1983 -2.8358 0.5868

JOB |

Energies

Energy Value Units
SCF Done: -2707.58667552 Eh
Zero-point correction 0.240657 Eh
Thermal correction to Energy 0.269318 Eh
Thermal correction to Enthalpy 0.270262 Eh
Thermal correction to Gibbs Free Energy 0.174865 Eh
Sum of electronic and zero-point Energies -2707.346019 Eh
Sum of electronic and thermal Energies -2707.317357 Eh
Sum of electronic and thermal Enthalpies -2707.316413 Eh
Sum of electronic and thermal Free Energies -2707.411810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1409 0.8615 -0.3713 8.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2064 -201.5176 -198.1643 5.1983 -2.8358 0.5868

JOB |

Energies

Energy Value Units
SCF Done: -2707.58667552 Eh

Energy Value Units
HF -2707.5866755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1409 0.8615 -0.3713 8.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2064 -201.5177 -198.1643 5.1983 -2.8358 0.5868

JOB |

Energies

Energy Value Units
SCF Done: -2707.58667552 Eh

Energy Value Units
HF -2707.5866755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1409 0.8615 -0.3713 8.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2064 -201.5176 -198.1643 5.1983 -2.8358 0.5868

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2707.71963598 Eh

Energy Value Units
HF -2707.719636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8733 0.7445 -0.3751 7.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4850 -200.2004 -196.5361 4.6288 -2.5668 0.2525

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