GENERAL INFO

Title: 000086628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 3 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: -845.221753213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7360 4.2809 -0.9941 4.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9736 -102.8754 -92.8769 1.6574 1.0498 3.4644

JOB |

Energies

Energy Value Units
SCF Done: -845.221675478 Eh
Zero-point correction 0.277875 Eh
Thermal correction to Energy 0.293376 Eh
Thermal correction to Enthalpy 0.294320 Eh
Thermal correction to Gibbs Free Energy 0.234104 Eh
Sum of electronic and zero-point Energies -844.943801 Eh
Sum of electronic and thermal Energies -844.928300 Eh
Sum of electronic and thermal Enthalpies -844.927356 Eh
Sum of electronic and thermal Free Energies -844.987572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6715 -4.3560 -0.6551 4.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5249 -104.2499 -92.4396 0.2415 -1.1878 -2.5813

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