GENERAL INFO

Title: 000079707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: -690.654090597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7329 0.1031 1.7564 4.1268

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1373 -67.8728 -70.6302 0.3351 3.1044 -0.0890

JOB |

Energies

Energy Value Units
SCF Done: -690.654103936 Eh
Zero-point correction 0.207519 Eh
Thermal correction to Energy 0.222213 Eh
Thermal correction to Enthalpy 0.223157 Eh
Thermal correction to Gibbs Free Energy 0.164338 Eh
Sum of electronic and zero-point Energies -690.446585 Eh
Sum of electronic and thermal Energies -690.431891 Eh
Sum of electronic and thermal Enthalpies -690.430946 Eh
Sum of electronic and thermal Free Energies -690.489766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8774 0.0106 1.4141 4.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4002 -67.8644 -70.1293 -0.0738 -2.2165 -0.0043

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