GENERAL INFO

Title: simeconazole_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431870
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H20FN3OSi
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: -1174.70917194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2799 -1.7152 -4.2878 5.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7125 -142.5695 -114.1685 3.4878 -1.5784 5.4564

JOB |

Energies

Energy Value Units
SCF Done: -1174.70917194 Eh
Zero-point correction 0.321668 Eh
Thermal correction to Energy 0.342833 Eh
Thermal correction to Enthalpy 0.343778 Eh
Thermal correction to Gibbs Free Energy 0.271211 Eh
Sum of electronic and zero-point Energies -1174.387503 Eh
Sum of electronic and thermal Energies -1174.366338 Eh
Sum of electronic and thermal Enthalpies -1174.365394 Eh
Sum of electronic and thermal Free Energies -1174.437961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2799 -1.7152 -4.2878 5.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7125 -142.5695 -114.1685 3.4878 -1.5784 5.4564

JOB |

Energies

Energy Value Units
SCF Done: -1174.70917194 Eh

Energy Value Units
HF -1174.7091719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2799 -1.7152 -4.2878 5.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7125 -142.5695 -114.1685 3.4878 -1.5784 5.4564

JOB |

Energies

Energy Value Units
SCF Done: -1174.70917194 Eh

Energy Value Units
HF -1174.7091719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2799 -1.7152 -4.2878 5.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7125 -142.5695 -114.1685 3.4878 -1.5784 5.4564

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1174.77287982 Eh

Energy Value Units
HF -1174.7728798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2698 -1.6397 -4.1983 5.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9944 -141.4319 -114.1057 3.2825 -1.4640 5.3254

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