GENERAL INFO

Title: 000203009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 O 4 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: -1268.52071955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6129 -1.4424 -2.1473 9.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3029 -133.7570 -139.4829 0.7365 -1.3692 -2.8120

JOB |

Energies

Energy Value Units
SCF Done: -1268.52057931 Eh
Zero-point correction 0.391347 Eh
Thermal correction to Energy 0.414157 Eh
Thermal correction to Enthalpy 0.415101 Eh
Thermal correction to Gibbs Free Energy 0.337602 Eh
Sum of electronic and zero-point Energies -1268.129232 Eh
Sum of electronic and thermal Energies -1268.106422 Eh
Sum of electronic and thermal Enthalpies -1268.105478 Eh
Sum of electronic and thermal Free Energies -1268.182978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5823 1.4949 2.2477 9.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5670 -132.6488 -140.0991 0.9905 1.1753 -0.1794

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