GENERAL INFO

Title: 000297505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H19FSi
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1389.96976644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1168 -0.4710 2.5269 2.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0775 -150.1546 -168.0889 -0.7618 -2.5724 2.5675

JOB |

Energies

Energy Value Units
SCF Done: -1389.96976702 Eh
Zero-point correction 0.363830 Eh
Thermal correction to Energy 0.386819 Eh
Thermal correction to Enthalpy 0.387764 Eh
Thermal correction to Gibbs Free Energy 0.307801 Eh
Sum of electronic and zero-point Energies -1389.605937 Eh
Sum of electronic and thermal Energies -1389.582948 Eh
Sum of electronic and thermal Enthalpies -1389.582003 Eh
Sum of electronic and thermal Free Energies -1389.661966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1470 0.2033 2.5606 2.5729

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0211 -149.9283 -168.2771 -0.8698 2.6697 -0.6275

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