GENERAL INFO

Title: 000069540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 F 4 O 4 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: -1303.02327593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 0.0001 0.0039 0.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0718 -86.7232 -106.7962 0.0075 -0.0022 -0.0229

JOB |

Energies

Energy Value Units
SCF Done: -1303.02327594 Eh
Zero-point correction 0.249841 Eh
Thermal correction to Energy 0.270270 Eh
Thermal correction to Enthalpy 0.271215 Eh
Thermal correction to Gibbs Free Energy 0.197695 Eh
Sum of electronic and zero-point Energies -1302.773434 Eh
Sum of electronic and thermal Energies -1302.753005 Eh
Sum of electronic and thermal Enthalpies -1302.752061 Eh
Sum of electronic and thermal Free Energies -1302.825581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -0.0039 -0.0001 0.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0718 -106.7962 -86.7232 -0.0020 0.0029 -0.0070

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