GENERAL INFO

Title: 000067751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -975.059904489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7029 0.2053 -1.1119 3.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3938 -74.1899 -82.7182 -1.0578 -3.8333 -3.2778

JOB |

Energies

Energy Value Units
SCF Done: -975.059872269 Eh
Zero-point correction 0.188875 Eh
Thermal correction to Energy 0.205763 Eh
Thermal correction to Enthalpy 0.206707 Eh
Thermal correction to Gibbs Free Energy 0.141614 Eh
Sum of electronic and zero-point Energies -974.870997 Eh
Sum of electronic and thermal Energies -974.854109 Eh
Sum of electronic and thermal Enthalpies -974.853165 Eh
Sum of electronic and thermal Free Energies -974.918258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7445 -0.0123 0.9817 3.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4197 -74.8049 -81.9003 1.7057 3.6576 -3.9061

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