GENERAL INFO

Title: epoxiconazole_RS_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432424
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

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Energies

Energy Value Units
SCF Done: -1455.45876870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9859 -2.3526 -2.0204 5.8716

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1084 -157.3064 -133.8895 -1.6607 -1.7319 3.1060

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Energies

Energy Value Units
SCF Done: -1455.45876870 Eh
Zero-point correction 0.269384 Eh
Thermal correction to Energy 0.288103 Eh
Thermal correction to Enthalpy 0.289047 Eh
Thermal correction to Gibbs Free Energy 0.219205 Eh
Sum of electronic and zero-point Energies -1455.189384 Eh
Sum of electronic and thermal Energies -1455.170666 Eh
Sum of electronic and thermal Enthalpies -1455.169721 Eh
Sum of electronic and thermal Free Energies -1455.239564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9859 -2.3526 -2.0204 5.8716

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1084 -157.3064 -133.8895 -1.6607 -1.7319 3.1060

JOB |

Energies

Energy Value Units
SCF Done: -1455.45876870 Eh

Energy Value Units
HF -1455.4587687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9859 -2.3526 -2.0204 5.8716

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1084 -157.3064 -133.8895 -1.6607 -1.7319 3.1060

JOB |

Energies

Energy Value Units
SCF Done: -1455.45876870 Eh

Energy Value Units
HF -1455.4587687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9859 -2.3526 -2.0204 5.8716

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1084 -157.3064 -133.8895 -1.6607 -1.7319 3.1060

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1455.53202361 Eh

Energy Value Units
HF -1455.5320236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8400 -2.3898 -1.9845 5.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2538 -156.4635 -133.6655 -1.6601 -1.8190 2.9763

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