GENERAL INFO

Title: 000169745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 10 O 3 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: -635.014032884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0442 -1.6230 -0.7884 1.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1588 -49.1782 -51.5007 -3.0658 1.9029 0.0204

JOB |

Energies

Energy Value Units
SCF Done: -635.014018954 Eh
Zero-point correction 0.133700 Eh
Thermal correction to Energy 0.144593 Eh
Thermal correction to Enthalpy 0.145537 Eh
Thermal correction to Gibbs Free Energy 0.097161 Eh
Sum of electronic and zero-point Energies -634.880319 Eh
Sum of electronic and thermal Energies -634.869426 Eh
Sum of electronic and thermal Enthalpies -634.868482 Eh
Sum of electronic and thermal Free Energies -634.916858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0944 1.1960 1.3485 1.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1601 -49.6972 -51.0807 3.3924 -0.9184 0.6921

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