GENERAL INFO

Title: pyrifenox_Z_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431916
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H12Cl2N2O
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1646.06038372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0586 3.0901 2.0337 4.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4781 -131.1459 -114.1389 0.0401 6.8788 2.5428

JOB |

Energies

Energy Value Units
SCF Done: -1646.06038372 Eh
Zero-point correction 0.232185 Eh
Thermal correction to Energy 0.249666 Eh
Thermal correction to Enthalpy 0.250610 Eh
Thermal correction to Gibbs Free Energy 0.183452 Eh
Sum of electronic and zero-point Energies -1645.828199 Eh
Sum of electronic and thermal Energies -1645.810718 Eh
Sum of electronic and thermal Enthalpies -1645.809773 Eh
Sum of electronic and thermal Free Energies -1645.876932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0586 3.0901 2.0337 4.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4781 -131.1459 -114.1389 0.0401 6.8788 2.5428

JOB |

Energies

Energy Value Units
SCF Done: -1646.06038372 Eh

Energy Value Units
HF -1646.0603837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0586 3.0901 2.0337 4.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4781 -131.1459 -114.1389 0.0401 6.8788 2.5428

JOB |

Energies

Energy Value Units
SCF Done: -1646.06038372 Eh

Energy Value Units
HF -1646.0603837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0586 3.0901 2.0337 4.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4781 -131.1459 -114.1389 0.0401 6.8788 2.5428

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1646.12014046 Eh

Energy Value Units
HF -1646.1201405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9585 3.0272 2.0189 4.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4728 -130.9044 -114.0705 0.3950 6.6386 2.3719

Report data Creative Commons License
This HTML file Creative Commons License