GENERAL INFO

Title: 000173854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -673.479591728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9675 -0.7712 -1.4579 5.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0553 -68.4391 -67.1229 1.3087 -5.2537 -2.9240

JOB |

Energies

Energy Value Units
SCF Done: -673.479587040 Eh
Zero-point correction 0.198393 Eh
Thermal correction to Energy 0.211360 Eh
Thermal correction to Enthalpy 0.212305 Eh
Thermal correction to Gibbs Free Energy 0.158092 Eh
Sum of electronic and zero-point Energies -673.281194 Eh
Sum of electronic and thermal Energies -673.268227 Eh
Sum of electronic and thermal Enthalpies -673.267282 Eh
Sum of electronic and thermal Free Energies -673.321495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0207 -0.6179 -1.3442 5.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4630 -70.0383 -65.9686 0.3091 -6.3918 -1.3179

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