GENERAL INFO

Title: 000077234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 20 O 4 Si 3
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: -1409.12051429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6519 2.6440 1.1081 2.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1548 -101.9421 -102.6967 -2.1543 0.4262 -0.2435

JOB |

Energies

Energy Value Units
SCF Done: -1409.12051921 Eh
Zero-point correction 0.256847 Eh
Thermal correction to Energy 0.276636 Eh
Thermal correction to Enthalpy 0.277580 Eh
Thermal correction to Gibbs Free Energy 0.205960 Eh
Sum of electronic and zero-point Energies -1408.863672 Eh
Sum of electronic and thermal Energies -1408.843883 Eh
Sum of electronic and thermal Enthalpies -1408.842939 Eh
Sum of electronic and thermal Free Energies -1408.914560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6202 -2.8259 0.5240 2.9403

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1743 -102.1382 -102.8175 -1.9254 0.1130 0.8713

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