GENERAL INFO

Title: 000005837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -1092.83817239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4085 -0.3915 -0.1487 1.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5344 -112.5450 -124.2000 0.7868 1.0495 3.4378

JOB |

Energies

Energy Value Units
SCF Done: -1092.83819370 Eh
Zero-point correction 0.308687 Eh
Thermal correction to Energy 0.328820 Eh
Thermal correction to Enthalpy 0.329765 Eh
Thermal correction to Gibbs Free Energy 0.260118 Eh
Sum of electronic and zero-point Energies -1092.529507 Eh
Sum of electronic and thermal Energies -1092.509373 Eh
Sum of electronic and thermal Enthalpies -1092.508429 Eh
Sum of electronic and thermal Free Energies -1092.578076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1321 0.8840 -0.3090 1.4692

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7115 -114.7843 -123.3530 -4.1318 0.8732 -4.4333

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