GENERAL INFO

Title: 000297539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21FO3Si
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: -1426.25902383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0354 0.0642 -6.3006 6.3010

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1320 -135.5337 -159.0998 0.6325 -0.5333 -0.2289

JOB |

Energies

Energy Value Units
SCF Done: -1426.25898379 Eh
Zero-point correction 0.365197 Eh
Thermal correction to Energy 0.390182 Eh
Thermal correction to Enthalpy 0.391126 Eh
Thermal correction to Gibbs Free Energy 0.307639 Eh
Sum of electronic and zero-point Energies -1425.893787 Eh
Sum of electronic and thermal Energies -1425.868802 Eh
Sum of electronic and thermal Enthalpies -1425.867857 Eh
Sum of electronic and thermal Free Energies -1425.951345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0918 0.0814 -6.3001 6.3013

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3250 -137.3402 -160.2409 -0.1726 -0.2302 0.5698

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