GENERAL INFO

Title: imibenconazole_trans_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432216
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: -2653.80128683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8151 -4.2505 -0.0800 5.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0506 -180.9963 -160.1943 -9.9937 -3.4946 3.7468

JOB |

Energies

Energy Value Units
SCF Done: -2653.80128683 Eh
Zero-point correction 0.271437 Eh
Thermal correction to Energy 0.293863 Eh
Thermal correction to Enthalpy 0.294808 Eh
Thermal correction to Gibbs Free Energy 0.216054 Eh
Sum of electronic and zero-point Energies -2653.529850 Eh
Sum of electronic and thermal Energies -2653.507423 Eh
Sum of electronic and thermal Enthalpies -2653.506479 Eh
Sum of electronic and thermal Free Energies -2653.585233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8151 -4.2505 -0.0800 5.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0506 -180.9963 -160.1943 -9.9937 -3.4946 3.7468

JOB |

Energies

Energy Value Units
SCF Done: -2653.80128683 Eh

Energy Value Units
HF -2653.8012868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8151 -4.2505 -0.0800 5.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0506 -180.9963 -160.1943 -9.9937 -3.4946 3.7468

JOB |

Energies

Energy Value Units
SCF Done: -2653.80128683 Eh

Energy Value Units
HF -2653.8012868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8151 -4.2505 -0.0800 5.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0506 -180.9963 -160.1943 -9.9937 -3.4946 3.7468

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2653.88406798 Eh

Energy Value Units
HF -2653.884068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8802 -4.3356 -0.0222 5.2052

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3409 -180.4327 -159.8683 -9.8970 -3.1634 3.7408

Report data Creative Commons License
This HTML file Creative Commons License