GENERAL INFO

Title: 000026073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 Cl 1 O 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: -1022.53283259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3809 1.9403 -2.0532 2.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3400 -69.4780 -63.4040 4.4964 0.7732 -0.0331

JOB |

Energies

Energy Value Units
SCF Done: -1022.53283449 Eh
Zero-point correction 0.170768 Eh
Thermal correction to Energy 0.183818 Eh
Thermal correction to Enthalpy 0.184762 Eh
Thermal correction to Gibbs Free Energy 0.129512 Eh
Sum of electronic and zero-point Energies -1022.362066 Eh
Sum of electronic and thermal Energies -1022.349017 Eh
Sum of electronic and thermal Enthalpies -1022.348072 Eh
Sum of electronic and thermal Free Energies -1022.403322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0912 1.9570 -2.0708 2.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4951 -66.9614 -63.5158 5.2945 1.1607 0.2694

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