GENERAL INFO

Title: simeconazole_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431882
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: -1174.69182386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4219 -1.1473 -2.3475 2.9747

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7888 -137.7630 -117.4511 2.7443 -1.4268 2.7777

JOB |

Energies

Energy Value Units
SCF Done: -1174.69182386 Eh
Zero-point correction 0.322531 Eh
Thermal correction to Energy 0.343684 Eh
Thermal correction to Enthalpy 0.344628 Eh
Thermal correction to Gibbs Free Energy 0.271451 Eh
Sum of electronic and zero-point Energies -1174.369293 Eh
Sum of electronic and thermal Energies -1174.348140 Eh
Sum of electronic and thermal Enthalpies -1174.347196 Eh
Sum of electronic and thermal Free Energies -1174.420373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4219 -1.1473 -2.3475 2.9747

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7888 -137.7630 -117.4511 2.7443 -1.4268 2.7777

JOB |

Energies

Energy Value Units
SCF Done: -1174.69182386 Eh

Energy Value Units
HF -1174.6918239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4219 -1.1473 -2.3475 2.9747

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7888 -137.7630 -117.4511 2.7443 -1.4268 2.7777

JOB |

Energies

Energy Value Units
SCF Done: -1174.69182386 Eh

Energy Value Units
HF -1174.6918239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4219 -1.1473 -2.3475 2.9747

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7888 -137.7630 -117.4511 2.7443 -1.4268 2.7777

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1174.75748784 Eh

Energy Value Units
HF -1174.7574878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4131 -1.0780 -2.2640 2.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9847 -136.7058 -117.4152 2.5206 -1.3335 2.6781

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