GENERAL INFO

Title: Silafluofen_CONF49_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452917
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: -1510.35473682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4163 -0.5649 -0.7447 1.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5647 -186.3226 -177.7790 -12.6761 2.8621 -7.4746

JOB |

Energies

Energy Value Units
SCF Done: -1510.35473682 Eh
Zero-point correction 0.477436 Eh
Thermal correction to Energy 0.506628 Eh
Thermal correction to Enthalpy 0.507573 Eh
Thermal correction to Gibbs Free Energy 0.416308 Eh
Sum of electronic and zero-point Energies -1509.877300 Eh
Sum of electronic and thermal Energies -1509.848108 Eh
Sum of electronic and thermal Enthalpies -1509.847164 Eh
Sum of electronic and thermal Free Energies -1509.938429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4163 -0.5649 -0.7447 1.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5647 -186.3226 -177.7790 -12.6761 2.8621 -7.4746

JOB |

Energies

Energy Value Units
SCF Done: -1510.35473682 Eh

Energy Value Units
HF -1510.3547368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4163 -0.5649 -0.7447 1.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5647 -186.3226 -177.7790 -12.6761 2.8621 -7.4746

JOB |

Energies

Energy Value Units
SCF Done: -1510.35473682 Eh

Energy Value Units
HF -1510.3547368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4163 -0.5649 -0.7447 1.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5647 -186.3226 -177.7790 -12.6761 2.8621 -7.4746

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1510.44589314 Eh

Energy Value Units
HF -1510.4458931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3559 -0.5770 -0.6856 0.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6337 -185.6087 -177.4221 -12.0873 2.7469 -6.9071

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