GENERAL INFO

Title: Chlorfenapyr_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343213
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: -4097.15288072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1474 4.9459 0.9914 5.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2516 -158.8633 -151.7867 -2.5671 -3.9453 -11.4625

JOB |

Energies

Energy Value Units
SCF Done: -4097.15288072 Eh
Zero-point correction 0.236170 Eh
Thermal correction to Energy 0.257940 Eh
Thermal correction to Enthalpy 0.258884 Eh
Thermal correction to Gibbs Free Energy 0.182318 Eh
Sum of electronic and zero-point Energies -4096.916711 Eh
Sum of electronic and thermal Energies -4096.894940 Eh
Sum of electronic and thermal Enthalpies -4096.893996 Eh
Sum of electronic and thermal Free Energies -4096.970563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1474 4.9459 0.9914 5.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2515 -158.8633 -151.7867 -2.5671 -3.9453 -11.4625

JOB |

Energies

Energy Value Units
SCF Done: -4097.15288072 Eh

Energy Value Units
HF -4097.1528807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1474 4.9459 0.9914 5.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2516 -158.8633 -151.7867 -2.5671 -3.9453 -11.4625

JOB |

Energies

Energy Value Units
SCF Done: -4097.15288072 Eh

Energy Value Units
HF -4097.1528807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1474 4.9459 0.9914 5.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2516 -158.8633 -151.7867 -2.5671 -3.9453 -11.4625

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4097.23425515 Eh

Energy Value Units
HF -4097.2342551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1205 5.0448 1.0334 5.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5307 -158.5779 -151.0918 -2.3336 -3.6710 -11.3382

Report data Creative Commons License
This HTML file Creative Commons License