GENERAL INFO

Title: 000141243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 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: -675.822273223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4134 -0.0057 0.2000 0.4592

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0552 -70.6945 -74.1771 0.1251 -0.3633 -0.3630

JOB |

Energies

Energy Value Units
SCF Done: -675.822223169 Eh
Zero-point correction 0.237516 Eh
Thermal correction to Energy 0.252870 Eh
Thermal correction to Enthalpy 0.253814 Eh
Thermal correction to Gibbs Free Energy 0.194664 Eh
Sum of electronic and zero-point Energies -675.584707 Eh
Sum of electronic and thermal Energies -675.569353 Eh
Sum of electronic and thermal Enthalpies -675.568409 Eh
Sum of electronic and thermal Free Energies -675.627560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4163 0.1923 0.0286 0.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2030 -74.2192 -70.6645 -0.1736 -0.0938 -0.1293

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