GENERAL INFO

Title: imibenconazole_cis_CONF99_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432228
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: -2653.79843879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4947 -0.7638 1.6467 2.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.0046 -181.1236 -158.7113 -1.1983 4.4311 -6.3897

JOB |

Energies

Energy Value Units
SCF Done: -2653.79843879 Eh
Zero-point correction 0.271491 Eh
Thermal correction to Energy 0.294119 Eh
Thermal correction to Enthalpy 0.295063 Eh
Thermal correction to Gibbs Free Energy 0.214302 Eh
Sum of electronic and zero-point Energies -2653.526948 Eh
Sum of electronic and thermal Energies -2653.504320 Eh
Sum of electronic and thermal Enthalpies -2653.503376 Eh
Sum of electronic and thermal Free Energies -2653.584136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4947 -0.7638 1.6467 2.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.0046 -181.1236 -158.7113 -1.1983 4.4311 -6.3897

JOB |

Energies

Energy Value Units
SCF Done: -2653.79843879 Eh

Energy Value Units
HF -2653.7984388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4947 -0.7638 1.6467 2.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.0046 -181.1236 -158.7113 -1.1983 4.4311 -6.3897

JOB |

Energies

Energy Value Units
SCF Done: -2653.79843879 Eh

Energy Value Units
HF -2653.7984388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4947 -0.7638 1.6467 2.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.0046 -181.1236 -158.7113 -1.1983 4.4311 -6.3897

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2653.88149286 Eh

Energy Value Units
HF -2653.8814929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5797 -0.7723 1.5945 2.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.9708 -180.3565 -158.4239 -1.0797 4.4821 -6.0721

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