GENERAL INFO

Title: Lufenuron_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344278
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: -2707.58627136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4174 -0.7066 1.0690 7.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5566 -204.0110 -194.4913 7.1995 -8.3549 1.2211

JOB |

Energies

Energy Value Units
SCF Done: -2707.58627136 Eh
Zero-point correction 0.240678 Eh
Thermal correction to Energy 0.269335 Eh
Thermal correction to Enthalpy 0.270279 Eh
Thermal correction to Gibbs Free Energy 0.174992 Eh
Sum of electronic and zero-point Energies -2707.345593 Eh
Sum of electronic and thermal Energies -2707.316936 Eh
Sum of electronic and thermal Enthalpies -2707.315992 Eh
Sum of electronic and thermal Free Energies -2707.411280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4174 -0.7066 1.0690 7.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5566 -204.0110 -194.4913 7.1995 -8.3549 1.2211

JOB |

Energies

Energy Value Units
SCF Done: -2707.58627136 Eh

Energy Value Units
HF -2707.5862714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4174 -0.7066 1.0690 7.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5566 -204.0110 -194.4913 7.1995 -8.3549 1.2211

JOB |

Energies

Energy Value Units
SCF Done: -2707.58627136 Eh

Energy Value Units
HF -2707.5862714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4174 -0.7066 1.0690 7.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5566 -204.0110 -194.4913 7.1995 -8.3549 1.2211

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2707.71919141 Eh

Energy Value Units
HF -2707.7191914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1927 -0.7158 1.0223 7.3001

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3311 -202.5679 -193.0802 6.9553 -7.7265 1.4253

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