GENERAL INFO

Title: flutriafol_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432284
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
2.6555 -0.5718 0.1732 2.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7932 -144.9434 -129.0531 -0.5451 -2.7908 -2.0765

JOB |

Energies

Energy Value Units
SCF Done: -1272.50820635 Eh
Zero-point correction 0.280198 Eh
Thermal correction to Energy 0.300339 Eh
Thermal correction to Enthalpy 0.301284 Eh
Thermal correction to Gibbs Free Energy 0.228787 Eh
Sum of electronic and zero-point Energies -1272.228008 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 -1272.279419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6555 -0.5718 0.1732 2.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7932 -144.9434 -129.0531 -0.5451 -2.7908 -2.0765

JOB |

Energies

Energy Value Units
SCF Done: -1272.50820635 Eh

Energy Value Units
HF -1272.5082064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6555 -0.5718 0.1732 2.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7932 -144.9434 -129.0531 -0.5451 -2.7908 -2.0765

JOB |

Energies

Energy Value Units
SCF Done: -1272.50820635 Eh

Energy Value Units
HF -1272.5082064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6555 -0.5718 0.1732 2.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7932 -144.9434 -129.0531 -0.5451 -2.7908 -2.0765

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1272.58210516 Eh

Energy Value Units
HF -1272.5821052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6385 -0.4799 0.1530 2.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1126 -143.9175 -128.8500 -0.8482 -2.8548 -2.0135

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