GENERAL INFO

Title: 000238635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21FSi
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: -1200.87298573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0468 0.0252 2.1456 2.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4939 -140.5225 -131.1431 0.0035 0.2039 -0.0185

JOB |

Energies

Energy Value Units
SCF Done: -1200.87296543 Eh
Zero-point correction 0.353526 Eh
Thermal correction to Energy 0.375290 Eh
Thermal correction to Enthalpy 0.376234 Eh
Thermal correction to Gibbs Free Energy 0.296560 Eh
Sum of electronic and zero-point Energies -1200.519439 Eh
Sum of electronic and thermal Energies -1200.497676 Eh
Sum of electronic and thermal Enthalpies -1200.496731 Eh
Sum of electronic and thermal Free Energies -1200.576406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0431 0.0182 -2.1458 2.1463

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4982 -140.5215 -131.1191 0.0035 0.1521 0.0463

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