GENERAL INFO

Title: 000116850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 29 Cl 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: -1261.37764840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1673 -2.2265 0.7970 2.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2488 -117.5446 -111.1182 -11.1253 5.1838 1.0582

JOB |

Energies

Energy Value Units
SCF Done: -1261.37762329 Eh
Zero-point correction 0.389260 Eh
Thermal correction to Energy 0.412246 Eh
Thermal correction to Enthalpy 0.413190 Eh
Thermal correction to Gibbs Free Energy 0.332463 Eh
Sum of electronic and zero-point Energies -1260.988363 Eh
Sum of electronic and thermal Energies -1260.965377 Eh
Sum of electronic and thermal Enthalpies -1260.964433 Eh
Sum of electronic and thermal Free Energies -1261.045160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2262 -2.2320 0.7666 2.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5890 -116.4530 -111.0959 -9.9756 4.6209 0.7613

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