GENERAL INFO

Title: 000140128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -561.883728335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8722 -2.0694 -0.6495 2.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1693 -54.5657 -51.0617 -4.7346 -1.6032 -1.9703

JOB |

Energies

Energy Value Units
SCF Done: -561.883731524 Eh
Zero-point correction 0.156465 Eh
Thermal correction to Energy 0.167327 Eh
Thermal correction to Enthalpy 0.168271 Eh
Thermal correction to Gibbs Free Energy 0.120425 Eh
Sum of electronic and zero-point Energies -561.727267 Eh
Sum of electronic and thermal Energies -561.716405 Eh
Sum of electronic and thermal Enthalpies -561.715460 Eh
Sum of electronic and thermal Free Energies -561.763306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2217 -1.9127 -0.5605 2.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3536 -53.4861 -50.2920 5.5478 1.4571 -0.5360

Report data Creative Commons License
This HTML file Creative Commons License