GENERAL INFO

Title: simeconazole_CONF48_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431880
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: -1174.69177325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4838 -0.9899 2.3413 2.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4048 -137.3347 -117.3805 -2.7334 -1.7758 -2.1138

JOB |

Energies

Energy Value Units
SCF Done: -1174.69177325 Eh
Zero-point correction 0.322483 Eh
Thermal correction to Energy 0.343677 Eh
Thermal correction to Enthalpy 0.344621 Eh
Thermal correction to Gibbs Free Energy 0.269704 Eh
Sum of electronic and zero-point Energies -1174.369290 Eh
Sum of electronic and thermal Energies -1174.348096 Eh
Sum of electronic and thermal Enthalpies -1174.347152 Eh
Sum of electronic and thermal Free Energies -1174.422069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4838 -0.9899 2.3413 2.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4048 -137.3347 -117.3805 -2.7334 -1.7758 -2.1138

JOB |

Energies

Energy Value Units
SCF Done: -1174.69177325 Eh

Energy Value Units
HF -1174.6917732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4838 -0.9899 2.3413 2.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4048 -137.3347 -117.3805 -2.7334 -1.7758 -2.1138

JOB |

Energies

Energy Value Units
SCF Done: -1174.69177325 Eh

Energy Value Units
HF -1174.6917732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4838 -0.9899 2.3413 2.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4048 -137.3347 -117.3805 -2.7334 -1.7758 -2.1138

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1174.75733904 Eh

Energy Value Units
HF -1174.757339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4731 -0.9237 2.2597 2.8512

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5422 -136.3207 -117.3619 -2.4783 -1.6691 -2.0490

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