GENERAL INFO

Title: 000075698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 3 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: -751.485990548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1877 -0.2574 1.3229 1.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2727 -58.6888 -75.3403 3.2281 1.4634 -1.0752

JOB |

Energies

Energy Value Units
SCF Done: -751.485870061 Eh
Zero-point correction 0.193703 Eh
Thermal correction to Energy 0.208542 Eh
Thermal correction to Enthalpy 0.209486 Eh
Thermal correction to Gibbs Free Energy 0.149299 Eh
Sum of electronic and zero-point Energies -751.292167 Eh
Sum of electronic and thermal Energies -751.277328 Eh
Sum of electronic and thermal Enthalpies -751.276384 Eh
Sum of electronic and thermal Free Energies -751.336571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1310 0.3170 1.3170 1.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6025 -60.3408 -75.5176 3.6973 -0.9857 1.1289

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