GENERAL INFO

Title: Chlorfenapyr_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343216
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H11BrClF3N2O
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: -4097.15240895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8334 5.6927 1.8260 6.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6578 -155.9872 -152.4505 -7.0996 -2.1033 -6.8584

JOB |

Energies

Energy Value Units
SCF Done: -4097.15240895 Eh
Zero-point correction 0.235870 Eh
Thermal correction to Energy 0.257816 Eh
Thermal correction to Enthalpy 0.258760 Eh
Thermal correction to Gibbs Free Energy 0.181085 Eh
Sum of electronic and zero-point Energies -4096.916539 Eh
Sum of electronic and thermal Energies -4096.894593 Eh
Sum of electronic and thermal Enthalpies -4096.893649 Eh
Sum of electronic and thermal Free Energies -4096.971324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8334 5.6927 1.8260 6.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6578 -155.9872 -152.4505 -7.0996 -2.1033 -6.8584

JOB |

Energies

Energy Value Units
SCF Done: -4097.15240895 Eh

Energy Value Units
HF -4097.152409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8334 5.6927 1.8260 6.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6578 -155.9872 -152.4505 -7.0996 -2.1033 -6.8584

JOB |

Energies

Energy Value Units
SCF Done: -4097.15240895 Eh

Energy Value Units
HF -4097.152409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8334 5.6927 1.8260 6.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6578 -155.9872 -152.4505 -7.0996 -2.1033 -6.8584

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4097.23428399 Eh

Energy Value Units
HF -4097.234284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7424 5.7442 1.7704 6.2582

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0597 -156.0015 -151.6864 -6.5718 -1.9239 -6.9300

Report data Creative Commons License
This HTML file Creative Commons License