GENERAL INFO

Title: 000067644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 F 1 O 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: -740.871675463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1248 -1.8240 -1.4703 2.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8639 -68.4695 -76.6290 -0.3169 -2.7015 -1.7776

JOB |

Energies

Energy Value Units
SCF Done: -740.871665652 Eh
Zero-point correction 0.229606 Eh
Thermal correction to Energy 0.243838 Eh
Thermal correction to Enthalpy 0.244782 Eh
Thermal correction to Gibbs Free Energy 0.187765 Eh
Sum of electronic and zero-point Energies -740.642060 Eh
Sum of electronic and thermal Energies -740.627828 Eh
Sum of electronic and thermal Enthalpies -740.626883 Eh
Sum of electronic and thermal Free Energies -740.683901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1970 1.9806 -1.2422 2.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0350 -69.0164 -75.6709 -0.5323 2.9238 2.4348

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