GENERAL INFO

Title: epyrifenacil_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286523
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H16ClF4N3O6
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: -2285.65997449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0258 3.2562 1.9658 4.8603

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9965 -200.1700 -203.0583 3.3574 3.2485 2.1459

JOB |

Energies

Energy Value Units
SCF Done: -2285.65997449 Eh
Zero-point correction 0.357574 Eh
Thermal correction to Energy 0.389254 Eh
Thermal correction to Enthalpy 0.390198 Eh
Thermal correction to Gibbs Free Energy 0.290505 Eh
Sum of electronic and zero-point Energies -2285.302401 Eh
Sum of electronic and thermal Energies -2285.270720 Eh
Sum of electronic and thermal Enthalpies -2285.269776 Eh
Sum of electronic and thermal Free Energies -2285.369469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0258 3.2562 1.9658 4.8603

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9965 -200.1700 -203.0583 3.3574 3.2485 2.1459

JOB |

Energies

Energy Value Units
SCF Done: -2285.65997449 Eh

Energy Value Units
HF -2285.6599745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0258 3.2562 1.9658 4.8603

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9965 -200.1700 -203.0583 3.3574 3.2485 2.1459

JOB |

Energies

Energy Value Units
SCF Done: -2285.65997449 Eh

Energy Value Units
HF -2285.6599745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0258 3.2562 1.9658 4.8603

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9965 -200.1700 -203.0583 3.3574 3.2485 2.1459

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2285.79352520 Eh

Energy Value Units
HF -2285.7935252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0878 3.1393 1.8272 4.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6644 -199.5035 -202.4325 3.3332 3.0157 1.8691

Report data Creative Commons License
This HTML file Creative Commons License