GENERAL INFO

Title: epoxiconazole_RR_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432437
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: -1455.45399892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4465 -2.3511 -0.0088 5.9323

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9901 -140.9487 -137.5431 -5.4860 3.7377 -4.8198

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Energies

Energy Value Units
SCF Done: -1455.45399892 Eh
Zero-point correction 0.268999 Eh
Thermal correction to Energy 0.287868 Eh
Thermal correction to Enthalpy 0.288812 Eh
Thermal correction to Gibbs Free Energy 0.218311 Eh
Sum of electronic and zero-point Energies -1455.185000 Eh
Sum of electronic and thermal Energies -1455.166131 Eh
Sum of electronic and thermal Enthalpies -1455.165187 Eh
Sum of electronic and thermal Free Energies -1455.235688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4465 -2.3511 -0.0088 5.9323

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9901 -140.9487 -137.5431 -5.4860 3.7377 -4.8198

JOB |

Energies

Energy Value Units
SCF Done: -1455.45399892 Eh

Energy Value Units
HF -1455.4539989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4465 -2.3511 -0.0088 5.9323

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9901 -140.9487 -137.5431 -5.4860 3.7377 -4.8198

JOB |

Energies

Energy Value Units
SCF Done: -1455.45399892 Eh

Energy Value Units
HF -1455.4539989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4465 -2.3511 -0.0088 5.9323

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9901 -140.9487 -137.5431 -5.4860 3.7377 -4.8198

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1455.52695510 Eh

Energy Value Units
HF -1455.5269551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3704 -2.2717 -0.0521 5.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4996 -139.9771 -137.2635 -5.2287 3.7678 -4.4956

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