GENERAL INFO

Title: flutriafol_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432282
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H15F2N3Si
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1272.53166934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6048 -0.6652 0.0103 3.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3383 -141.3417 -129.2146 -4.6196 -8.8084 3.1587

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Energies

Energy Value Units
SCF Done: -1272.53166934 Eh
Zero-point correction 0.279394 Eh
Thermal correction to Energy 0.299758 Eh
Thermal correction to Enthalpy 0.300702 Eh
Thermal correction to Gibbs Free Energy 0.226580 Eh
Sum of electronic and zero-point Energies -1272.252275 Eh
Sum of electronic and thermal Energies -1272.231912 Eh
Sum of electronic and thermal Enthalpies -1272.230967 Eh
Sum of electronic and thermal Free Energies -1272.305089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6048 -0.6652 0.0103 3.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3383 -141.3417 -129.2146 -4.6196 -8.8084 3.1587

JOB |

Energies

Energy Value Units
SCF Done: -1272.53166934 Eh

Energy Value Units
HF -1272.5316693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6048 -0.6652 0.0103 3.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3383 -141.3417 -129.2146 -4.6196 -8.8084 3.1587

JOB |

Energies

Energy Value Units
SCF Done: -1272.53166934 Eh

Energy Value Units
HF -1272.5316693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6048 -0.6652 0.0103 3.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3383 -141.3417 -129.2146 -4.6196 -8.8084 3.1587

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1272.60397479 Eh

Energy Value Units
HF -1272.6039748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6261 -0.5364 -0.0133 3.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3678 -140.5442 -128.9359 -4.8704 -8.6123 3.0203

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