GENERAL INFO

Title: Silafluofen_CONF20_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452915
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C25H29FO2Si
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: -1510.35487869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0762 -0.4204 0.9704 1.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1210 -187.3875 -179.8973 13.3590 -4.1195 -0.3482

JOB |

Energies

Energy Value Units
SCF Done: -1510.35487869 Eh
Zero-point correction 0.477279 Eh
Thermal correction to Energy 0.506587 Eh
Thermal correction to Enthalpy 0.507531 Eh
Thermal correction to Gibbs Free Energy 0.414604 Eh
Sum of electronic and zero-point Energies -1509.877600 Eh
Sum of electronic and thermal Energies -1509.848292 Eh
Sum of electronic and thermal Enthalpies -1509.847348 Eh
Sum of electronic and thermal Free Energies -1509.940274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0762 -0.4204 0.9704 1.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1210 -187.3875 -179.8973 13.3590 -4.1195 -0.3482

JOB |

Energies

Energy Value Units
SCF Done: -1510.35487869 Eh

Energy Value Units
HF -1510.3548787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0762 -0.4204 0.9704 1.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1210 -187.3875 -179.8973 13.3590 -4.1195 -0.3482

JOB |

Energies

Energy Value Units
SCF Done: -1510.35487869 Eh

Energy Value Units
HF -1510.3548787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0762 -0.4204 0.9704 1.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1210 -187.3875 -179.8973 13.3590 -4.1195 -0.3482

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1510.44602814 Eh

Energy Value Units
HF -1510.4460281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9566 -0.4395 0.8444 1.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1849 -186.5253 -179.5294 12.7154 -3.6522 -0.1903

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