GENERAL INFO

Title: 000078080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 18 O 7 Si 2
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: -1343.94539289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0036 0.0018 1.2412 1.2412

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7165 -96.4242 -93.4588 -7.6083 -0.0020 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1343.94544061 Eh
Zero-point correction 0.255320 Eh
Thermal correction to Energy 0.279547 Eh
Thermal correction to Enthalpy 0.280491 Eh
Thermal correction to Gibbs Free Energy 0.196155 Eh
Sum of electronic and zero-point Energies -1343.690120 Eh
Sum of electronic and thermal Energies -1343.665894 Eh
Sum of electronic and thermal Enthalpies -1343.664950 Eh
Sum of electronic and thermal Free Energies -1343.749285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 1.2412 -0.0027 1.2412

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3447 -93.5927 -95.7950 0.0223 7.4021 -0.0011

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