GENERAL INFO

Title: simeconazole_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431883
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H20FN3OSi
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: -1174.69177336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4844 -0.9884 2.3410 2.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4107 -137.3311 -117.3774 -2.7318 -1.7759 -2.1072

JOB |

Energies

Energy Value Units
SCF Done: -1174.69177336 Eh
Zero-point correction 0.322490 Eh
Thermal correction to Energy 0.343678 Eh
Thermal correction to Enthalpy 0.344622 Eh
Thermal correction to Gibbs Free Energy 0.270278 Eh
Sum of electronic and zero-point Energies -1174.369283 Eh
Sum of electronic and thermal Energies -1174.348095 Eh
Sum of electronic and thermal Enthalpies -1174.347151 Eh
Sum of electronic and thermal Free Energies -1174.421495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4844 -0.9884 2.3410 2.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4107 -137.3311 -117.3774 -2.7318 -1.7759 -2.1072

JOB |

Energies

Energy Value Units
SCF Done: -1174.69177336 Eh

Energy Value Units
HF -1174.6917734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4844 -0.9884 2.3410 2.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4107 -137.3311 -117.3774 -2.7318 -1.7759 -2.1072

JOB |

Energies

Energy Value Units
SCF Done: -1174.69177336 Eh

Energy Value Units
HF -1174.6917734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4844 -0.9884 2.3409 2.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4107 -137.3311 -117.3774 -2.7318 -1.7759 -2.1072

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1174.75733914 Eh

Energy Value Units
HF -1174.7573391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4736 -0.9222 2.2593 2.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5476 -136.3175 -117.3592 -2.4765 -1.6693 -2.0428

Report data Creative Commons License
This HTML file Creative Commons License