GENERAL INFO

Title: 000076481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 29 N 1 O 6 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: -1268.87506079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2232 1.7653 -2.7948 3.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9750 -128.4121 -114.5094 1.0919 -9.7362 3.7884

JOB |

Energies

Energy Value Units
SCF Done: -1268.87493034 Eh
Zero-point correction 0.414040 Eh
Thermal correction to Energy 0.442108 Eh
Thermal correction to Enthalpy 0.443052 Eh
Thermal correction to Gibbs Free Energy 0.350732 Eh
Sum of electronic and zero-point Energies -1268.460890 Eh
Sum of electronic and thermal Energies -1268.432822 Eh
Sum of electronic and thermal Enthalpies -1268.431878 Eh
Sum of electronic and thermal Free Energies -1268.524198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1336 -2.8781 -1.6366 3.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8190 -115.7183 -127.9155 -9.5699 -1.9624 -3.6655

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