GENERAL INFO

Title: 000139809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 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: -563.109624396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4506 -1.3373 -0.0115 1.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4140 -53.6241 -53.6478 2.2438 -0.0129 -0.0161

JOB |

Energies

Energy Value Units
SCF Done: -563.109619661 Eh
Zero-point correction 0.178190 Eh
Thermal correction to Energy 0.190233 Eh
Thermal correction to Enthalpy 0.191177 Eh
Thermal correction to Gibbs Free Energy 0.140539 Eh
Sum of electronic and zero-point Energies -562.931430 Eh
Sum of electronic and thermal Energies -562.919387 Eh
Sum of electronic and thermal Enthalpies -562.918443 Eh
Sum of electronic and thermal Free Energies -562.969081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4178 1.3480 0.0038 1.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4207 -53.5681 -53.6478 -2.5292 -0.0052 0.0001

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