GENERAL INFO

Title: simeconazole_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431879
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: -1174.69182380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4211 -1.1470 -2.3479 2.9745

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7932 -137.7638 -117.4502 2.7444 -1.4278 2.7758

JOB |

Energies

Energy Value Units
SCF Done: -1174.69182380 Eh
Zero-point correction 0.322528 Eh
Thermal correction to Energy 0.343682 Eh
Thermal correction to Enthalpy 0.344626 Eh
Thermal correction to Gibbs Free Energy 0.271447 Eh
Sum of electronic and zero-point Energies -1174.369296 Eh
Sum of electronic and thermal Energies -1174.348142 Eh
Sum of electronic and thermal Enthalpies -1174.347197 Eh
Sum of electronic and thermal Free Energies -1174.420377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4211 -1.1470 -2.3479 2.9745

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7932 -137.7638 -117.4502 2.7444 -1.4278 2.7758

JOB |

Energies

Energy Value Units
SCF Done: -1174.69182380 Eh

Energy Value Units
HF -1174.6918238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4211 -1.1470 -2.3479 2.9745

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7932 -137.7638 -117.4502 2.7444 -1.4278 2.7758

JOB |

Energies

Energy Value Units
SCF Done: -1174.69182380 Eh

Energy Value Units
HF -1174.6918238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4211 -1.1470 -2.3479 2.9745

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7932 -137.7638 -117.4502 2.7444 -1.4278 2.7758

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1174.75748731 Eh

Energy Value Units
HF -1174.7574873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4123 -1.0777 -2.2645 2.8782

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9890 -136.7065 -117.4144 2.5206 -1.3344 2.6763

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