GENERAL INFO

Title: imibenconazole_cis_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432242
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

JOB |

Energies

Energy Value Units
SCF Done: -2653.77829850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9104 -2.7108 0.4236 3.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0889 -178.5129 -164.5662 6.9486 4.4590 2.6522

JOB |

Energies

Energy Value Units
SCF Done: -2653.77829850 Eh
Zero-point correction 0.271440 Eh
Thermal correction to Energy 0.293826 Eh
Thermal correction to Enthalpy 0.294770 Eh
Thermal correction to Gibbs Free Energy 0.215810 Eh
Sum of electronic and zero-point Energies -2653.506858 Eh
Sum of electronic and thermal Energies -2653.484472 Eh
Sum of electronic and thermal Enthalpies -2653.483528 Eh
Sum of electronic and thermal Free Energies -2653.562488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9104 -2.7108 0.4236 3.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0889 -178.5129 -164.5662 6.9486 4.4590 2.6522

JOB |

Energies

Energy Value Units
SCF Done: -2653.77829850 Eh

Energy Value Units
HF -2653.7782985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9104 -2.7108 0.4236 3.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0889 -178.5129 -164.5662 6.9486 4.4590 2.6522

JOB |

Energies

Energy Value Units
SCF Done: -2653.77829850 Eh

Energy Value Units
HF -2653.7782985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9104 -2.7108 0.4236 3.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0889 -178.5129 -164.5662 6.9486 4.4590 2.6522

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2653.86265627 Eh

Energy Value Units
HF -2653.8626563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9419 -2.7286 0.4493 3.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1976 -177.8302 -164.2772 6.7336 4.1261 2.5864

Report data Creative Commons License
This HTML file Creative Commons License