GENERAL INFO

Title: 000160209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1270.25416155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1359 8.9914 0.4740 9.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8141 -67.5064 -125.4398 14.3530 1.2320 -3.4984

JOB |

Energies

Energy Value Units
SCF Done: -1270.25414715 Eh
Zero-point correction 0.434592 Eh
Thermal correction to Energy 0.463539 Eh
Thermal correction to Enthalpy 0.464484 Eh
Thermal correction to Gibbs Free Energy 0.371368 Eh
Sum of electronic and zero-point Energies -1269.819555 Eh
Sum of electronic and thermal Energies -1269.790608 Eh
Sum of electronic and thermal Enthalpies -1269.789664 Eh
Sum of electronic and thermal Free Energies -1269.882779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2505 7.5255 0.5315 10.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8062 -74.7953 -125.8009 19.7207 -1.4536 -0.4031

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