GENERAL INFO

Title: Silafluofen_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452914
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: -1510.35571396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0881 0.5918 1.4357 1.8962

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5641 -185.1964 -177.5490 -4.8840 2.1401 -4.3504

JOB |

Energies

Energy Value Units
SCF Done: -1510.35571396 Eh
Zero-point correction 0.477419 Eh
Thermal correction to Energy 0.506683 Eh
Thermal correction to Enthalpy 0.507627 Eh
Thermal correction to Gibbs Free Energy 0.415812 Eh
Sum of electronic and zero-point Energies -1509.878295 Eh
Sum of electronic and thermal Energies -1509.849031 Eh
Sum of electronic and thermal Enthalpies -1509.848087 Eh
Sum of electronic and thermal Free Energies -1509.939902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0881 0.5918 1.4357 1.8962

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5641 -185.1964 -177.5490 -4.8840 2.1401 -4.3504

JOB |

Energies

Energy Value Units
SCF Done: -1510.35571396 Eh

Energy Value Units
HF -1510.355714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0881 0.5918 1.4357 1.8962

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5641 -185.1964 -177.5490 -4.8840 2.1401 -4.3504

JOB |

Energies

Energy Value Units
SCF Done: -1510.35571396 Eh

Energy Value Units
HF -1510.355714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0881 0.5918 1.4357 1.8962

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5641 -185.1964 -177.5490 -4.8840 2.1401 -4.3504

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1510.44695661 Eh

Energy Value Units
HF -1510.4469566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9445 0.5508 1.3113 1.7073

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3843 -184.5481 -177.2900 -4.6655 1.7432 -4.0431

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