GENERAL INFO

Title: 000096903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 N 1 O 2 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: -770.899552410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8164 -2.4949 -0.0217 2.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9120 -77.0453 -76.7813 -14.4569 -0.2425 0.1538

JOB |

Energies

Energy Value Units
SCF Done: -770.899554077 Eh
Zero-point correction 0.233686 Eh
Thermal correction to Energy 0.250119 Eh
Thermal correction to Enthalpy 0.251063 Eh
Thermal correction to Gibbs Free Energy 0.187816 Eh
Sum of electronic and zero-point Energies -770.665868 Eh
Sum of electronic and thermal Energies -770.649435 Eh
Sum of electronic and thermal Enthalpies -770.648491 Eh
Sum of electronic and thermal Free Energies -770.711738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7908 -2.5032 0.0022 2.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1192 -77.4756 -76.7854 15.2140 -0.0648 -0.0536

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