GENERAL INFO

Title: 000111871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 23 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: -1312.36328784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1502 -0.0370 -0.3900 0.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2714 -101.8946 -104.4769 1.2291 1.9050 -3.7886

JOB |

Energies

Energy Value Units
SCF Done: -1312.36322332 Eh
Zero-point correction 0.299195 Eh
Thermal correction to Energy 0.320801 Eh
Thermal correction to Enthalpy 0.321745 Eh
Thermal correction to Gibbs Free Energy 0.249156 Eh
Sum of electronic and zero-point Energies -1312.064029 Eh
Sum of electronic and thermal Energies -1312.042422 Eh
Sum of electronic and thermal Enthalpies -1312.041478 Eh
Sum of electronic and thermal Free Energies -1312.114068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1495 -0.0482 -0.3906 0.4210

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5779 -102.1593 -104.0031 1.2680 2.3735 -3.6473

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