GENERAL INFO

Title: 000262891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H29NSi
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: -818.004451601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1470 -0.0381 -0.7949 0.8093

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8305 -99.9745 -100.0367 0.4032 -1.2862 -0.1561

JOB |

Energies

Energy Value Units
SCF Done: -818.004454891 Eh
Zero-point correction 0.385709 Eh
Thermal correction to Energy 0.407182 Eh
Thermal correction to Enthalpy 0.408127 Eh
Thermal correction to Gibbs Free Energy 0.333519 Eh
Sum of electronic and zero-point Energies -817.618745 Eh
Sum of electronic and thermal Energies -817.597272 Eh
Sum of electronic and thermal Enthalpies -817.596328 Eh
Sum of electronic and thermal Free Energies -817.670936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1678 0.0576 -0.7895 0.8092

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9644 -99.9708 -99.9328 0.3623 1.4215 0.1853

Report data Creative Commons License
This HTML file Creative Commons License