GENERAL INFO

Title: 000087396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 5 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: -1283.36317985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0479 -1.0837 -0.2184 2.3272

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3904 -126.8206 -125.2087 -1.2887 -0.6580 -0.3225

JOB |

Energies

Energy Value Units
SCF Done: -1283.36314790 Eh
Zero-point correction 0.311037 Eh
Thermal correction to Energy 0.334035 Eh
Thermal correction to Enthalpy 0.334979 Eh
Thermal correction to Gibbs Free Energy 0.258458 Eh
Sum of electronic and zero-point Energies -1283.052111 Eh
Sum of electronic and thermal Energies -1283.029113 Eh
Sum of electronic and thermal Enthalpies -1283.028168 Eh
Sum of electronic and thermal Free Energies -1283.104690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0480 1.1044 0.0213 2.3269

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3296 -127.0534 -125.1516 -1.2420 0.0191 0.0065

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