GENERAL INFO

Title: 000078399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 26 N 2 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: -794.810878236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.1090 -0.0007 0.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7484 -92.8248 -92.1932 -0.0033 1.0388 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -794.810820635 Eh
Zero-point correction 0.348186 Eh
Thermal correction to Energy 0.367940 Eh
Thermal correction to Enthalpy 0.368884 Eh
Thermal correction to Gibbs Free Energy 0.299449 Eh
Sum of electronic and zero-point Energies -794.462634 Eh
Sum of electronic and thermal Energies -794.442881 Eh
Sum of electronic and thermal Enthalpies -794.441937 Eh
Sum of electronic and thermal Free Energies -794.511372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.1088 -0.0005 0.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6810 -92.8472 -92.2600 -0.0013 0.9901 -0.0005

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