GENERAL INFO

Title: 000070602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 28 N 2 O 5 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: -1247.85050424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6480 -0.5098 -2.9978 3.1091

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3884 -117.8680 -142.5285 7.7267 -1.8829 1.2433

JOB |

Energies

Energy Value Units
SCF Done: -1247.85044744 Eh
Zero-point correction 0.402885 Eh
Thermal correction to Energy 0.432011 Eh
Thermal correction to Enthalpy 0.432955 Eh
Thermal correction to Gibbs Free Energy 0.333358 Eh
Sum of electronic and zero-point Energies -1247.447562 Eh
Sum of electronic and thermal Energies -1247.418437 Eh
Sum of electronic and thermal Enthalpies -1247.417493 Eh
Sum of electronic and thermal Free Energies -1247.517089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6440 -0.8261 -2.9280 3.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9446 -117.8736 -142.6059 7.7674 -1.6810 -1.3698

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