GENERAL INFO

Title: 000139058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -944.901410221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4230 -0.0005 0.0002 1.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8633 -57.5559 -57.5567 0.0027 -0.0012 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -944.901423746 Eh
Zero-point correction 0.120739 Eh
Thermal correction to Energy 0.131784 Eh
Thermal correction to Enthalpy 0.132729 Eh
Thermal correction to Gibbs Free Energy 0.083783 Eh
Sum of electronic and zero-point Energies -944.780685 Eh
Sum of electronic and thermal Energies -944.769639 Eh
Sum of electronic and thermal Enthalpies -944.768695 Eh
Sum of electronic and thermal Free Energies -944.817641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4229 -0.0001 0.0000 1.4229

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3205 -57.5555 -57.5565 -0.0014 0.0012 -0.0007

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