GENERAL INFO

Title: 000139455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 18 N 2 Si 2
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: -927.116503411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0081 0.0032 0.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1102 -78.7270 -80.7140 0.5340 -1.2377 1.4379

JOB |

Energies

Energy Value Units
SCF Done: -927.116498594 Eh
Zero-point correction 0.228164 Eh
Thermal correction to Energy 0.244900 Eh
Thermal correction to Enthalpy 0.245844 Eh
Thermal correction to Gibbs Free Energy 0.184206 Eh
Sum of electronic and zero-point Energies -926.888335 Eh
Sum of electronic and thermal Energies -926.871599 Eh
Sum of electronic and thermal Enthalpies -926.870654 Eh
Sum of electronic and thermal Free Energies -926.932293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0014 0.0086 0.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0601 -81.5060 -77.9845 1.1172 0.0901 -0.1944

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