GENERAL INFO

Title: imibenconazole_cis_CONF39_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432230
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: -2653.79961097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6421 -2.5897 -2.7990 6.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7452 -183.1227 -165.2651 12.5837 3.9671 3.6040

JOB |

Energies

Energy Value Units
SCF Done: -2653.79961097 Eh
Zero-point correction 0.271467 Eh
Thermal correction to Energy 0.293986 Eh
Thermal correction to Enthalpy 0.294930 Eh
Thermal correction to Gibbs Free Energy 0.214596 Eh
Sum of electronic and zero-point Energies -2653.528144 Eh
Sum of electronic and thermal Energies -2653.505625 Eh
Sum of electronic and thermal Enthalpies -2653.504681 Eh
Sum of electronic and thermal Free Energies -2653.585015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6421 -2.5897 -2.7990 6.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7452 -183.1227 -165.2651 12.5837 3.9671 3.6040

JOB |

Energies

Energy Value Units
SCF Done: -2653.79961097 Eh

Energy Value Units
HF -2653.799611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6421 -2.5897 -2.7990 6.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7452 -183.1227 -165.2651 12.5836 3.9671 3.6040

JOB |

Energies

Energy Value Units
SCF Done: -2653.79961097 Eh

Energy Value Units
HF -2653.799611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6421 -2.5897 -2.7990 6.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7452 -183.1227 -165.2651 12.5836 3.9671 3.6040

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2653.88243092 Eh

Energy Value Units
HF -2653.8824309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6522 -2.6994 -2.7155 6.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0334 -182.5491 -164.8582 12.4795 3.5997 3.6503

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