GENERAL INFO

Title: 000079709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 18 N 6 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: -856.503730489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4039 0.9903 2.0617 4.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2667 -83.6851 -85.9306 -2.1465 -6.2970 -1.9061

JOB |

Energies

Energy Value Units
SCF Done: -856.503698458 Eh
Zero-point correction 0.256764 Eh
Thermal correction to Energy 0.275432 Eh
Thermal correction to Enthalpy 0.276376 Eh
Thermal correction to Gibbs Free Energy 0.209741 Eh
Sum of electronic and zero-point Energies -856.246934 Eh
Sum of electronic and thermal Energies -856.228267 Eh
Sum of electronic and thermal Enthalpies -856.227322 Eh
Sum of electronic and thermal Free Energies -856.293958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2260 1.3735 2.1289 4.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1759 -84.0608 -86.4641 4.7148 5.8225 -2.5315

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