GENERAL INFO

Title: 000066094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 21 N 3 Si 3
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: -1273.11661067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0049 0.0167 0.4178 0.4182

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4453 -95.0513 -98.7128 -0.5459 -3.9441 -2.1750

JOB |

Energies

Energy Value Units
SCF Done: -1273.11651858 Eh
Zero-point correction 0.271150 Eh
Thermal correction to Energy 0.291281 Eh
Thermal correction to Enthalpy 0.292225 Eh
Thermal correction to Gibbs Free Energy 0.223861 Eh
Sum of electronic and zero-point Energies -1272.845368 Eh
Sum of electronic and thermal Energies -1272.825238 Eh
Sum of electronic and thermal Enthalpies -1272.824293 Eh
Sum of electronic and thermal Free Energies -1272.892658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0145 -0.0218 -0.4178 0.4187

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7103 -95.9981 -98.4288 -0.2254 -0.3152 -4.5465

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