GENERAL INFO

Title: 000083536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 Cl 1 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: -1215.45675528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8373 0.5607 0.5292 2.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8752 -86.1081 -89.0261 1.6630 2.4761 -4.1374

JOB |

Energies

Energy Value Units
SCF Done: -1215.45668466 Eh
Zero-point correction 0.259924 Eh
Thermal correction to Energy 0.278316 Eh
Thermal correction to Enthalpy 0.279261 Eh
Thermal correction to Gibbs Free Energy 0.208799 Eh
Sum of electronic and zero-point Energies -1215.196761 Eh
Sum of electronic and thermal Energies -1215.178368 Eh
Sum of electronic and thermal Enthalpies -1215.177424 Eh
Sum of electronic and thermal Free Energies -1215.247886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8181 -0.5950 -0.5910 2.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7982 -86.8908 -88.4719 -1.5666 -2.6663 -4.4058

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