GENERAL INFO

Title: 000074848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 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: -638.299729711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0872 0.1570 0.6870 0.7101

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6287 -54.8016 -59.9076 2.0230 -4.9510 1.0827

JOB |

Energies

Energy Value Units
SCF Done: -638.299712618 Eh
Zero-point correction 0.183714 Eh
Thermal correction to Energy 0.196308 Eh
Thermal correction to Enthalpy 0.197252 Eh
Thermal correction to Gibbs Free Energy 0.142470 Eh
Sum of electronic and zero-point Energies -638.115999 Eh
Sum of electronic and thermal Energies -638.103405 Eh
Sum of electronic and thermal Enthalpies -638.102461 Eh
Sum of electronic and thermal Free Energies -638.157243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0935 -0.1452 -0.6886 0.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8875 -54.5734 -59.8083 -2.0113 4.9867 0.8935

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