GENERAL INFO

Title: Silafluofen_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452916
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: -1510.35610430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6742 1.6668 0.5587 1.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3375 -178.3481 -175.5492 -3.8596 6.4800 2.9392

JOB |

Energies

Energy Value Units
SCF Done: -1510.35610430 Eh
Zero-point correction 0.477174 Eh
Thermal correction to Energy 0.506487 Eh
Thermal correction to Enthalpy 0.507431 Eh
Thermal correction to Gibbs Free Energy 0.416156 Eh
Sum of electronic and zero-point Energies -1509.878931 Eh
Sum of electronic and thermal Energies -1509.849618 Eh
Sum of electronic and thermal Enthalpies -1509.848674 Eh
Sum of electronic and thermal Free Energies -1509.939949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6742 1.6668 0.5587 1.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3375 -178.3481 -175.5492 -3.8596 6.4800 2.9392

JOB |

Energies

Energy Value Units
SCF Done: -1510.35610430 Eh

Energy Value Units
HF -1510.3561043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6742 1.6668 0.5587 1.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3375 -178.3481 -175.5492 -3.8596 6.4800 2.9392

JOB |

Energies

Energy Value Units
SCF Done: -1510.35610430 Eh

Energy Value Units
HF -1510.3561043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6742 1.6668 0.5587 1.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3375 -178.3481 -175.5492 -3.8596 6.4800 2.9392

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1510.44696085 Eh

Energy Value Units
HF -1510.4469609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5582 1.5092 0.5029 1.6859

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9402 -177.8902 -175.4935 -3.9076 5.9559 2.8626

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