GENERAL INFO

Title: epoxiconazole_RR_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432442
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1455.46035089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1708 -2.2977 0.0313 5.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1848 -141.9272 -136.0343 -4.6149 5.8583 -5.2504

JOB |

Energies

Energy Value Units
SCF Done: -1455.46035089 Eh
Zero-point correction 0.268951 Eh
Thermal correction to Energy 0.287832 Eh
Thermal correction to Enthalpy 0.288776 Eh
Thermal correction to Gibbs Free Energy 0.217575 Eh
Sum of electronic and zero-point Energies -1455.191400 Eh
Sum of electronic and thermal Energies -1455.172519 Eh
Sum of electronic and thermal Enthalpies -1455.171575 Eh
Sum of electronic and thermal Free Energies -1455.242776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1708 -2.2977 0.0313 5.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1848 -141.9272 -136.0343 -4.6149 5.8583 -5.2504

JOB |

Energies

Energy Value Units
SCF Done: -1455.46035089 Eh

Energy Value Units
HF -1455.4603509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1708 -2.2977 0.0313 5.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1848 -141.9272 -136.0343 -4.6149 5.8583 -5.2504

JOB |

Energies

Energy Value Units
SCF Done: -1455.46035089 Eh

Energy Value Units
HF -1455.4603509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1708 -2.2977 0.0313 5.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1848 -141.9272 -136.0343 -4.6149 5.8583 -5.2504

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1455.53364319 Eh

Energy Value Units
HF -1455.5336432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0957 -2.2111 -0.0137 5.5547

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6357 -140.9425 -135.8332 -4.3877 5.8062 -4.9002

Report data Creative Commons License
This HTML file Creative Commons License