GENERAL INFO

Title: 000087057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 3 O 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: -1246.93665972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2468 -2.9114 -0.0002 3.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0119 -117.9360 -109.6558 -1.9231 -0.0004 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1246.93665964 Eh
Zero-point correction 0.271835 Eh
Thermal correction to Energy 0.294150 Eh
Thermal correction to Enthalpy 0.295094 Eh
Thermal correction to Gibbs Free Energy 0.219726 Eh
Sum of electronic and zero-point Energies -1246.664824 Eh
Sum of electronic and thermal Energies -1246.642510 Eh
Sum of electronic and thermal Enthalpies -1246.641566 Eh
Sum of electronic and thermal Free Energies -1246.716934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2478 -2.9109 0.0002 3.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9947 -119.1417 -109.6558 2.1697 -0.0004 0.0008

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