GENERAL INFO

Title: 000075366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -637.109267614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5531 1.1268 -0.7636 2.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3395 -60.6614 -56.5120 2.1110 -4.1024 3.4395

JOB |

Energies

Energy Value Units
SCF Done: -637.109221471 Eh
Zero-point correction 0.160915 Eh
Thermal correction to Energy 0.173072 Eh
Thermal correction to Enthalpy 0.174016 Eh
Thermal correction to Gibbs Free Energy 0.122171 Eh
Sum of electronic and zero-point Energies -636.948307 Eh
Sum of electronic and thermal Energies -636.936150 Eh
Sum of electronic and thermal Enthalpies -636.935206 Eh
Sum of electronic and thermal Free Energies -636.987050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5625 -1.3491 -0.0730 2.0656

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6736 -62.2382 -55.1777 -4.6687 1.6361 -1.3869

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