GENERAL INFO

Title: 000262824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H13ClSi
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: -947.369712516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5106 0.3463 0.4970 2.5826

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8647 -59.1667 -59.1143 2.1770 0.3712 -0.9340

JOB |

Energies

Energy Value Units
SCF Done: -947.369694657 Eh
Zero-point correction 0.166319 Eh
Thermal correction to Energy 0.178144 Eh
Thermal correction to Enthalpy 0.179088 Eh
Thermal correction to Gibbs Free Energy 0.127930 Eh
Sum of electronic and zero-point Energies -947.203375 Eh
Sum of electronic and thermal Energies -947.191551 Eh
Sum of electronic and thermal Enthalpies -947.190607 Eh
Sum of electronic and thermal Free Energies -947.241765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5396 0.0750 -0.4664 2.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7408 -58.8618 -58.9883 -1.1611 0.1370 0.8726

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