GENERAL INFO

Title: flutriafol_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432285
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

JOB |

Energies

Energy Value Units
SCF Done: -1272.50820635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6554 -0.5712 0.1718 2.7216

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8029 -144.9395 -129.0482 0.5436 2.7911 -2.0879

JOB |

Energies

Energy Value Units
SCF Done: -1272.50820635 Eh
Zero-point correction 0.280199 Eh
Thermal correction to Energy 0.300339 Eh
Thermal correction to Enthalpy 0.301283 Eh
Thermal correction to Gibbs Free Energy 0.228795 Eh
Sum of electronic and zero-point Energies -1272.228007 Eh
Sum of electronic and thermal Energies -1272.207867 Eh
Sum of electronic and thermal Enthalpies -1272.206923 Eh
Sum of electronic and thermal Free Energies -1272.279412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6554 -0.5712 0.1718 2.7216

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8029 -144.9395 -129.0481 0.5436 2.7911 -2.0879

JOB |

Energies

Energy Value Units
SCF Done: -1272.50820635 Eh

Energy Value Units
HF -1272.5082063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6554 -0.5712 0.1718 2.7216

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8029 -144.9395 -129.0482 0.5436 2.7911 -2.0879

JOB |

Energies

Energy Value Units
SCF Done: -1272.50820635 Eh

Energy Value Units
HF -1272.5082063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6554 -0.5712 0.1718 2.7216

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8029 -144.9395 -129.0482 0.5436 2.7911 -2.0879

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1272.58210443 Eh

Energy Value Units
HF -1272.5821044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6384 -0.4794 0.1516 2.6859

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1215 -143.9142 -128.8452 0.8466 2.8549 -2.0243

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