GENERAL INFO

Title: 000009869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 F 1 Si 1
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: -508.706554733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.0004 2.8449 2.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8399 -37.8393 -43.6965 0.0001 0.0015 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -508.706540356 Eh
Zero-point correction 0.112702 Eh
Thermal correction to Energy 0.121251 Eh
Thermal correction to Enthalpy 0.122195 Eh
Thermal correction to Gibbs Free Energy 0.080327 Eh
Sum of electronic and zero-point Energies -508.593839 Eh
Sum of electronic and thermal Energies -508.585289 Eh
Sum of electronic and thermal Enthalpies -508.584345 Eh
Sum of electronic and thermal Free Energies -508.626213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -0.0003 -2.8449 2.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8394 -37.8398 -43.8305 0.0006 -0.0003 0.0013

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