GENERAL INFO

Title: 000238539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H27FSi
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: -861.955083480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1123 -1.7929 2.0587 2.7323

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5703 -99.9610 -101.9493 -0.3278 0.3903 4.9580

JOB |

Energies

Energy Value Units
SCF Done: -861.955082361 Eh
Zero-point correction 0.365090 Eh
Thermal correction to Energy 0.385884 Eh
Thermal correction to Enthalpy 0.386828 Eh
Thermal correction to Gibbs Free Energy 0.312935 Eh
Sum of electronic and zero-point Energies -861.589992 Eh
Sum of electronic and thermal Energies -861.569198 Eh
Sum of electronic and thermal Enthalpies -861.568254 Eh
Sum of electronic and thermal Free Energies -861.642147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1053 1.7953 -2.0571 2.7323

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5677 -99.8730 -101.9393 0.3059 -0.3693 4.9039

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