GENERAL INFO

Title: 000162093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 2 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: -902.293103032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3522 -0.7643 -0.1350 0.8523

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0112 -85.6321 -96.4993 4.4119 -8.8386 0.6545

JOB |

Energies

Energy Value Units
SCF Done: -902.293100548 Eh
Zero-point correction 0.260759 Eh
Thermal correction to Energy 0.279821 Eh
Thermal correction to Enthalpy 0.280765 Eh
Thermal correction to Gibbs Free Energy 0.213870 Eh
Sum of electronic and zero-point Energies -902.032342 Eh
Sum of electronic and thermal Energies -902.013280 Eh
Sum of electronic and thermal Enthalpies -902.012336 Eh
Sum of electronic and thermal Free Energies -902.079230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2694 0.6934 0.4160 0.8523

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7448 -88.2998 -93.4152 -7.4752 7.5003 3.4616

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