GENERAL INFO

Title: epoxiconazole_RS_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432418
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H13ClFN3O
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: -1455.45216837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3198 -0.4307 -0.1231 7.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6356 -150.4550 -142.3953 -9.6976 3.2209 4.8580

JOB |

Energies

Energy Value Units
SCF Done: -1455.45216837 Eh
Zero-point correction 0.268815 Eh
Thermal correction to Energy 0.287735 Eh
Thermal correction to Enthalpy 0.288679 Eh
Thermal correction to Gibbs Free Energy 0.217982 Eh
Sum of electronic and zero-point Energies -1455.183354 Eh
Sum of electronic and thermal Energies -1455.164434 Eh
Sum of electronic and thermal Enthalpies -1455.163490 Eh
Sum of electronic and thermal Free Energies -1455.234186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3198 -0.4307 -0.1231 7.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6356 -150.4550 -142.3953 -9.6976 3.2209 4.8580

JOB |

Energies

Energy Value Units
SCF Done: -1455.45216837 Eh

Energy Value Units
HF -1455.4521684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3198 -0.4307 -0.1231 7.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6356 -150.4550 -142.3953 -9.6976 3.2209 4.8580

JOB |

Energies

Energy Value Units
SCF Done: -1455.45216837 Eh

Energy Value Units
HF -1455.4521684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3198 -0.4307 -0.1231 7.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6356 -150.4550 -142.3953 -9.6976 3.2209 4.8580

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1455.52506955 Eh

Energy Value Units
HF -1455.5250695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1685 -0.4549 -0.0640 7.1832

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9231 -149.8146 -141.8907 -9.8125 3.0926 4.6758

Report data Creative Commons License
This HTML file Creative Commons License