GENERAL INFO

Title: 000087539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -904.020603987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0092 1.9791 0.0013 1.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5371 -78.9731 -88.7076 0.0187 10.6966 -0.0779

JOB |

Energies

Energy Value Units
SCF Done: -904.020585428 Eh
Zero-point correction 0.231736 Eh
Thermal correction to Energy 0.249885 Eh
Thermal correction to Enthalpy 0.250829 Eh
Thermal correction to Gibbs Free Energy 0.183655 Eh
Sum of electronic and zero-point Energies -903.788849 Eh
Sum of electronic and thermal Energies -903.770701 Eh
Sum of electronic and thermal Enthalpies -903.769757 Eh
Sum of electronic and thermal Free Energies -903.836930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0068 1.9795 0.0011 1.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9754 -79.5773 -89.2707 -0.0049 10.5179 0.0064

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