GENERAL INFO

Title: 000140299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -749.540462190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0429 -0.0706 -0.0096 0.0832

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3747 -77.2538 -81.8702 0.3841 -0.2777 1.9556

JOB |

Energies

Energy Value Units
SCF Done: -749.540456669 Eh
Zero-point correction 0.207622 Eh
Thermal correction to Energy 0.222383 Eh
Thermal correction to Enthalpy 0.223328 Eh
Thermal correction to Gibbs Free Energy 0.164028 Eh
Sum of electronic and zero-point Energies -749.332835 Eh
Sum of electronic and thermal Energies -749.318073 Eh
Sum of electronic and thermal Enthalpies -749.317129 Eh
Sum of electronic and thermal Free Energies -749.376429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0402 -0.0708 0.0170 0.0832

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3293 -76.5402 -82.5935 -0.1387 -0.0294 -0.0695

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