GENERAL INFO

Title: 000090679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60538
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: -484.640630094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4146 1.6141 1.1356 2.4282

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6683 -43.2137 -37.8932 -3.1348 -1.2165 -2.5698

JOB |

Energies

Energy Value Units
SCF Done: -484.640614078 Eh
Zero-point correction 0.123006 Eh
Thermal correction to Energy 0.131558 Eh
Thermal correction to Enthalpy 0.132502 Eh
Thermal correction to Gibbs Free Energy 0.090320 Eh
Sum of electronic and zero-point Energies -484.517608 Eh
Sum of electronic and thermal Energies -484.509056 Eh
Sum of electronic and thermal Enthalpies -484.508112 Eh
Sum of electronic and thermal Free Energies -484.550294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3673 1.6736 -1.1070 2.4281

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1374 -43.5174 -37.7835 3.0456 -0.7359 2.5243

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