GENERAL INFO

Title: imibenconazole_trans_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432222
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H13Cl3N4S
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: -2653.81020513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4018 -3.9382 0.1196 4.6143

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9811 -180.1109 -161.2565 9.7253 3.3273 3.2028

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Energies

Energy Value Units
SCF Done: -2653.81020513 Eh
Zero-point correction 0.271356 Eh
Thermal correction to Energy 0.293736 Eh
Thermal correction to Enthalpy 0.294680 Eh
Thermal correction to Gibbs Free Energy 0.216161 Eh
Sum of electronic and zero-point Energies -2653.538849 Eh
Sum of electronic and thermal Energies -2653.516469 Eh
Sum of electronic and thermal Enthalpies -2653.515525 Eh
Sum of electronic and thermal Free Energies -2653.594044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4018 -3.9382 0.1196 4.6143

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9811 -180.1109 -161.2565 9.7253 3.3273 3.2028

JOB |

Energies

Energy Value Units
SCF Done: -2653.81020513 Eh

Energy Value Units
HF -2653.8102051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4018 -3.9382 0.1196 4.6143

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9811 -180.1109 -161.2565 9.7253 3.3273 3.2028

JOB |

Energies

Energy Value Units
SCF Done: -2653.81020513 Eh

Energy Value Units
HF -2653.8102051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4018 -3.9382 0.1196 4.6143

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9811 -180.1109 -161.2565 9.7253 3.3273 3.2028

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2653.89327770 Eh

Energy Value Units
HF -2653.8932777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4635 -4.0111 0.1763 4.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2389 -179.5362 -160.9417 9.5943 2.9812 3.1818

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