GENERAL INFO

Title: 000013830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: -752.706657375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 1.0023 0.5515 1.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5526 -69.4041 -71.1212 -0.0034 -0.0018 -5.9352

JOB |

Energies

Energy Value Units
SCF Done: -752.706665924 Eh
Zero-point correction 0.215974 Eh
Thermal correction to Energy 0.229523 Eh
Thermal correction to Enthalpy 0.230468 Eh
Thermal correction to Gibbs Free Energy 0.172713 Eh
Sum of electronic and zero-point Energies -752.490692 Eh
Sum of electronic and thermal Energies -752.477143 Eh
Sum of electronic and thermal Enthalpies -752.476198 Eh
Sum of electronic and thermal Free Energies -752.533952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.0246 0.5082 1.1437

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5527 -70.0311 -70.6671 0.0015 0.0007 -6.0718

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