GENERAL INFO

Title: 000084632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -715.629586013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6967 1.2265 -0.0002 1.4106

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6236 -68.8663 -75.6652 0.3389 -0.0002 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -715.629581074 Eh
Zero-point correction 0.220000 Eh
Thermal correction to Energy 0.233385 Eh
Thermal correction to Enthalpy 0.234329 Eh
Thermal correction to Gibbs Free Energy 0.181337 Eh
Sum of electronic and zero-point Energies -715.409581 Eh
Sum of electronic and thermal Energies -715.396197 Eh
Sum of electronic and thermal Enthalpies -715.395252 Eh
Sum of electronic and thermal Free Energies -715.448244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6778 -1.2371 0.0000 1.4106

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4353 -68.9414 -75.6650 0.5936 -0.0001 0.0000

Report data Creative Commons License
This HTML file Creative Commons License