GENERAL INFO

Title: 000144999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -602.118025444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4521 0.0000 0.0000 0.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1624 -61.2451 -66.1004 0.0001 0.0001 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -602.118025445 Eh
Zero-point correction 0.192860 Eh
Thermal correction to Energy 0.204872 Eh
Thermal correction to Enthalpy 0.205816 Eh
Thermal correction to Gibbs Free Energy 0.155882 Eh
Sum of electronic and zero-point Energies -601.925165 Eh
Sum of electronic and thermal Energies -601.913153 Eh
Sum of electronic and thermal Enthalpies -601.912209 Eh
Sum of electronic and thermal Free Energies -601.962144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4521 0.0000 0.0000 0.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0061 -61.2451 -66.1004 0.0000 -0.0001 -0.0001

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