GENERAL INFO

Title: Metaflumizone_E_CONF81_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346795
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C24H16F6N4O2
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: -1893.29342809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5472 -4.9069 -3.3140 6.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.2120 -228.6286 -208.5818 -6.8669 -17.8463 -18.4208

JOB |

Energies

Energy Value Units
SCF Done: -1893.29342809 Eh
Zero-point correction 0.366948 Eh
Thermal correction to Energy 0.398187 Eh
Thermal correction to Enthalpy 0.399131 Eh
Thermal correction to Gibbs Free Energy 0.295142 Eh
Sum of electronic and zero-point Energies -1892.926480 Eh
Sum of electronic and thermal Energies -1892.895241 Eh
Sum of electronic and thermal Enthalpies -1892.894297 Eh
Sum of electronic and thermal Free Energies -1892.998286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5472 -4.9069 -3.3140 6.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.2120 -228.6286 -208.5818 -6.8669 -17.8463 -18.4208

JOB |

Energies

Energy Value Units
SCF Done: -1893.29342809 Eh

Energy Value Units
HF -1893.2934281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5472 -4.9069 -3.3140 6.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.2120 -228.6286 -208.5818 -6.8670 -17.8463 -18.4208

JOB |

Energies

Energy Value Units
SCF Done: -1893.29342809 Eh

Energy Value Units
HF -1893.2934281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5472 -4.9069 -3.3140 6.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.2120 -228.6286 -208.5818 -6.8670 -17.8463 -18.4208

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1893.42358998 Eh

Energy Value Units
HF -1893.42359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4984 -4.9322 -3.2638 6.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.4845 -228.4207 -207.5340 -7.3589 -17.8941 -18.2485

Report data Creative Commons License
This HTML file Creative Commons License