GENERAL INFO

Title: 000170753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 O 4 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: -944.338340219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1181 0.0567 -0.0379 0.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2899 -88.5501 -95.0121 0.6493 -2.8565 -1.1534

JOB |

Energies

Energy Value Units
SCF Done: -944.338297763 Eh
Zero-point correction 0.281477 Eh
Thermal correction to Energy 0.301362 Eh
Thermal correction to Enthalpy 0.302307 Eh
Thermal correction to Gibbs Free Energy 0.230371 Eh
Sum of electronic and zero-point Energies -944.056821 Eh
Sum of electronic and thermal Energies -944.036935 Eh
Sum of electronic and thermal Enthalpies -944.035991 Eh
Sum of electronic and thermal Free Energies -944.107927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1190 -0.0413 -0.0536 0.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5802 -89.4111 -93.8933 -1.1504 4.0404 2.3299

Report data Creative Commons License
This HTML file Creative Commons License