GENERAL INFO

Title: Silafluofen_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452918
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: -1510.35506813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9070 -0.4865 1.3664 1.7107

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3252 -185.9659 -178.9651 12.7715 -4.0118 -0.0973

JOB |

Energies

Energy Value Units
SCF Done: -1510.35506813 Eh
Zero-point correction 0.477349 Eh
Thermal correction to Energy 0.506497 Eh
Thermal correction to Enthalpy 0.507441 Eh
Thermal correction to Gibbs Free Energy 0.416808 Eh
Sum of electronic and zero-point Energies -1509.877720 Eh
Sum of electronic and thermal Energies -1509.848571 Eh
Sum of electronic and thermal Enthalpies -1509.847627 Eh
Sum of electronic and thermal Free Energies -1509.938260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9070 -0.4865 1.3664 1.7107

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3252 -185.9659 -178.9651 12.7715 -4.0118 -0.0973

JOB |

Energies

Energy Value Units
SCF Done: -1510.35506813 Eh

Energy Value Units
HF -1510.3550681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9070 -0.4865 1.3664 1.7107

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3252 -185.9659 -178.9651 12.7715 -4.0118 -0.0973

JOB |

Energies

Energy Value Units
SCF Done: -1510.35506813 Eh

Energy Value Units
HF -1510.3550681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9070 -0.4865 1.3664 1.7107

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3252 -185.9659 -178.9651 12.7715 -4.0118 -0.0973

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1510.44644408 Eh

Energy Value Units
HF -1510.4464441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7885 -0.4861 1.2338 1.5428

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4066 -185.2592 -178.5893 12.1266 -3.6765 -0.0376

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