GENERAL INFO

Title: 000074578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: -602.413658006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3854 -0.8171 -1.1182 1.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9648 -60.3786 -60.3531 0.6222 0.6833 -0.4180

JOB |

Energies

Energy Value Units
SCF Done: -602.413623211 Eh
Zero-point correction 0.206394 Eh
Thermal correction to Energy 0.219809 Eh
Thermal correction to Enthalpy 0.220754 Eh
Thermal correction to Gibbs Free Energy 0.166153 Eh
Sum of electronic and zero-point Energies -602.207230 Eh
Sum of electronic and thermal Energies -602.193814 Eh
Sum of electronic and thermal Enthalpies -602.192870 Eh
Sum of electronic and thermal Free Energies -602.247470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3850 0.4616 1.3061 1.4378

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0796 -60.2362 -60.6553 -0.3400 -1.0911 -0.4980

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