GENERAL INFO

Title: 000116904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 33 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: -1339.87829886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3508 0.7064 0.3988 2.4869

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7396 -127.0358 -124.0549 -2.7860 1.4356 -0.2727

JOB |

Energies

Energy Value Units
SCF Done: -1339.87829188 Eh
Zero-point correction 0.445760 Eh
Thermal correction to Energy 0.471153 Eh
Thermal correction to Enthalpy 0.472097 Eh
Thermal correction to Gibbs Free Energy 0.385489 Eh
Sum of electronic and zero-point Energies -1339.432532 Eh
Sum of electronic and thermal Energies -1339.407139 Eh
Sum of electronic and thermal Enthalpies -1339.406195 Eh
Sum of electronic and thermal Free Energies -1339.492803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3321 0.7560 -0.4174 2.4869

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1572 -126.8718 -124.0720 2.2931 1.2335 0.2366

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