GENERAL INFO

Title: 000248429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H34Cl2Si
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: -1838.58604480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0086 -4.6392 0.0016 4.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7594 -173.9201 -148.5974 0.0511 -4.3162 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1838.58605995 Eh
Zero-point correction 0.468440 Eh
Thermal correction to Energy 0.496091 Eh
Thermal correction to Enthalpy 0.497035 Eh
Thermal correction to Gibbs Free Energy 0.403990 Eh
Sum of electronic and zero-point Energies -1838.117620 Eh
Sum of electronic and thermal Energies -1838.089969 Eh
Sum of electronic and thermal Enthalpies -1838.089025 Eh
Sum of electronic and thermal Free Energies -1838.182070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0036 -4.6392 -0.0006 4.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8250 -169.2030 -148.5318 -0.0105 -4.3975 -0.0001

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