GENERAL INFO

Title: 000067863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 F 3 O 2 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: -934.610684257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5952 -0.7236 0.0149 5.6418

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3098 -76.1456 -69.4644 -0.5954 -0.0136 -0.0387

JOB |

Energies

Energy Value Units
SCF Done: -934.610689550 Eh
Zero-point correction 0.136441 Eh
Thermal correction to Energy 0.150269 Eh
Thermal correction to Enthalpy 0.151214 Eh
Thermal correction to Gibbs Free Energy 0.094944 Eh
Sum of electronic and zero-point Energies -934.474249 Eh
Sum of electronic and thermal Energies -934.460420 Eh
Sum of electronic and thermal Enthalpies -934.459476 Eh
Sum of electronic and thermal Free Energies -934.515746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5771 0.8514 -0.0035 5.6418

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7827 -76.2274 -69.4641 -0.7561 0.0068 -0.0012

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