GENERAL INFO

Title: 000066110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 10 O 1 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: -484.667423746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8959 1.2656 -0.9934 1.8415

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1714 -39.7299 -40.2037 0.6403 2.4787 3.5028

JOB |

Energies

Energy Value Units
SCF Done: -484.667432444 Eh
Zero-point correction 0.123302 Eh
Thermal correction to Energy 0.132446 Eh
Thermal correction to Enthalpy 0.133390 Eh
Thermal correction to Gibbs Free Energy 0.090544 Eh
Sum of electronic and zero-point Energies -484.544131 Eh
Sum of electronic and thermal Energies -484.534987 Eh
Sum of electronic and thermal Enthalpies -484.534043 Eh
Sum of electronic and thermal Free Energies -484.576888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6387 0.0370 -0.8382 1.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1669 -40.6282 -39.4323 -0.0093 4.3777 0.0876

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