GENERAL INFO

Title: 000076966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -786.248293092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2377 -1.4501 0.0003 1.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5074 -60.2845 -73.1581 4.0587 -9.1353 5.0160

JOB |

Energies

Energy Value Units
SCF Done: -786.248291953 Eh
Zero-point correction 0.146067 Eh
Thermal correction to Energy 0.159716 Eh
Thermal correction to Enthalpy 0.160660 Eh
Thermal correction to Gibbs Free Energy 0.103569 Eh
Sum of electronic and zero-point Energies -786.102225 Eh
Sum of electronic and thermal Energies -786.088576 Eh
Sum of electronic and thermal Enthalpies -786.087632 Eh
Sum of electronic and thermal Free Energies -786.144723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1811 1.4575 0.0565 1.4698

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7675 -60.6963 -73.9500 3.5907 8.6695 -4.8831

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