GENERAL INFO

Title: flutriafol_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432277
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1272.52367056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0614 -0.9609 0.1294 4.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7719 -140.6815 -129.2893 -4.3554 -9.4055 3.3550

JOB |

Energies

Energy Value Units
SCF Done: -1272.52367056 Eh
Zero-point correction 0.279282 Eh
Thermal correction to Energy 0.299636 Eh
Thermal correction to Enthalpy 0.300580 Eh
Thermal correction to Gibbs Free Energy 0.226527 Eh
Sum of electronic and zero-point Energies -1272.244388 Eh
Sum of electronic and thermal Energies -1272.224034 Eh
Sum of electronic and thermal Enthalpies -1272.223090 Eh
Sum of electronic and thermal Free Energies -1272.297144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0614 -0.9609 0.1294 4.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7719 -140.6815 -129.2893 -4.3554 -9.4055 3.3550

JOB |

Energies

Energy Value Units
SCF Done: -1272.52367056 Eh

Energy Value Units
HF -1272.5236706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0614 -0.9609 0.1294 4.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7719 -140.6815 -129.2893 -4.3554 -9.4055 3.3550

JOB |

Energies

Energy Value Units
SCF Done: -1272.52367056 Eh

Energy Value Units
HF -1272.5236706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0614 -0.9609 0.1294 4.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7719 -140.6815 -129.2893 -4.3554 -9.4055 3.3550

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1272.59573238 Eh

Energy Value Units
HF -1272.5957324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0826 -0.8293 0.0983 4.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8114 -139.9151 -128.9896 -4.5936 -9.2296 3.2206

Report data Creative Commons License
This HTML file Creative Commons License