GENERAL INFO

Title: 000087495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -677.528733205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5324 0.2209 0.0059 0.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4730 -66.1150 -64.5851 -5.6283 0.0556 0.0223

JOB |

Energies

Energy Value Units
SCF Done: -677.528736045 Eh
Zero-point correction 0.210813 Eh
Thermal correction to Energy 0.225548 Eh
Thermal correction to Enthalpy 0.226492 Eh
Thermal correction to Gibbs Free Energy 0.167685 Eh
Sum of electronic and zero-point Energies -677.317923 Eh
Sum of electronic and thermal Energies -677.303188 Eh
Sum of electronic and thermal Enthalpies -677.302244 Eh
Sum of electronic and thermal Free Energies -677.361051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5253 0.2378 0.0090 0.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3374 -66.4570 -64.5848 -5.3167 -0.0144 -0.0010

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