GENERAL INFO

Title: 000094710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 30 N 2 O 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: -1098.77595641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5543 -1.7012 -2.2554 2.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2814 -110.7548 -127.0456 10.1963 3.0375 -3.9594

JOB |

Energies

Energy Value Units
SCF Done: -1098.77592085 Eh
Zero-point correction 0.418366 Eh
Thermal correction to Energy 0.445078 Eh
Thermal correction to Enthalpy 0.446022 Eh
Thermal correction to Gibbs Free Energy 0.354803 Eh
Sum of electronic and zero-point Energies -1098.357555 Eh
Sum of electronic and thermal Energies -1098.330843 Eh
Sum of electronic and thermal Enthalpies -1098.329899 Eh
Sum of electronic and thermal Free Energies -1098.421118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4970 1.5728 -2.3603 2.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8392 -109.7744 -127.6335 10.3468 -4.0692 2.8820

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