GENERAL INFO

Title: 000087655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55745
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: -903.991924273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9569 -1.0240 -2.3717 3.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5013 -85.5077 -91.7283 1.1149 5.8346 -1.6124

JOB |

Energies

Energy Value Units
SCF Done: -903.991899150 Eh
Zero-point correction 0.230134 Eh
Thermal correction to Energy 0.248341 Eh
Thermal correction to Enthalpy 0.249285 Eh
Thermal correction to Gibbs Free Energy 0.181238 Eh
Sum of electronic and zero-point Energies -903.761766 Eh
Sum of electronic and thermal Energies -903.743558 Eh
Sum of electronic and thermal Enthalpies -903.742614 Eh
Sum of electronic and thermal Free Energies -903.810661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0298 1.8781 -1.6897 3.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8156 -88.6086 -87.5676 -6.1054 3.3561 2.8101

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