GENERAL INFO

Title: 000144966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 33 N 1 O 2 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: -1298.14728582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2579 -0.2053 0.6591 1.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5650 -127.3439 -132.0424 -6.3246 0.8976 -1.1624

JOB |

Energies

Energy Value Units
SCF Done: -1298.14727490 Eh
Zero-point correction 0.438790 Eh
Thermal correction to Energy 0.467869 Eh
Thermal correction to Enthalpy 0.468813 Eh
Thermal correction to Gibbs Free Energy 0.376240 Eh
Sum of electronic and zero-point Energies -1297.708485 Eh
Sum of electronic and thermal Energies -1297.679406 Eh
Sum of electronic and thermal Enthalpies -1297.678461 Eh
Sum of electronic and thermal Free Energies -1297.771035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2286 -0.1791 0.7185 1.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7135 -127.3043 -132.1057 -6.5855 0.5606 -0.8824

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