GENERAL INFO

Title: imibenconazole_cis_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432232
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2653.80128677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8182 -4.2522 -0.0799 5.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0332 -180.9959 -160.1960 9.9912 3.5012 3.7541

JOB |

Energies

Energy Value Units
SCF Done: -2653.80128677 Eh
Zero-point correction 0.271436 Eh
Thermal correction to Energy 0.293863 Eh
Thermal correction to Enthalpy 0.294807 Eh
Thermal correction to Gibbs Free Energy 0.216047 Eh
Sum of electronic and zero-point Energies -2653.529851 Eh
Sum of electronic and thermal Energies -2653.507424 Eh
Sum of electronic and thermal Enthalpies -2653.506480 Eh
Sum of electronic and thermal Free Energies -2653.585240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8182 -4.2522 -0.0799 5.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0332 -180.9959 -160.1960 9.9912 3.5012 3.7541

JOB |

Energies

Energy Value Units
SCF Done: -2653.80128677 Eh

Energy Value Units
HF -2653.8012868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8182 -4.2522 -0.0799 5.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0332 -180.9959 -160.1960 9.9912 3.5012 3.7541

JOB |

Energies

Energy Value Units
SCF Done: -2653.80128677 Eh

Energy Value Units
HF -2653.8012868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8182 -4.2522 -0.0799 5.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0332 -180.9959 -160.1960 9.9912 3.5012 3.7541

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2653.88406675 Eh

Energy Value Units
HF -2653.8840668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8832 -4.3374 -0.0220 5.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3234 -180.4324 -159.8700 9.8942 3.1700 3.7480

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