GENERAL INFO

Title: 000077572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 O 2 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: -558.613401334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0209 -0.0984 -0.0190 0.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7723 -45.2326 -45.6754 -0.1172 -2.0985 -4.3327

JOB |

Energies

Energy Value Units
SCF Done: -558.613398094 Eh
Zero-point correction 0.106272 Eh
Thermal correction to Energy 0.115417 Eh
Thermal correction to Enthalpy 0.116361 Eh
Thermal correction to Gibbs Free Energy 0.072934 Eh
Sum of electronic and zero-point Energies -558.507126 Eh
Sum of electronic and thermal Energies -558.497982 Eh
Sum of electronic and thermal Enthalpies -558.497037 Eh
Sum of electronic and thermal Free Energies -558.540464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0064 -0.0962 -0.0345 0.1024

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7556 -48.7566 -42.1840 2.1919 -1.3698 2.3767

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