GENERAL INFO

Title: 000162066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 N 2 O 3 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: -1211.72226143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2253 -0.0088 -1.5597 1.5759

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4552 -123.1891 -141.5054 5.4203 -10.1523 -1.0532

JOB |

Energies

Energy Value Units
SCF Done: -1211.72222374 Eh
Zero-point correction 0.413479 Eh
Thermal correction to Energy 0.440229 Eh
Thermal correction to Enthalpy 0.441174 Eh
Thermal correction to Gibbs Free Energy 0.348548 Eh
Sum of electronic and zero-point Energies -1211.308744 Eh
Sum of electronic and thermal Energies -1211.281994 Eh
Sum of electronic and thermal Enthalpies -1211.281050 Eh
Sum of electronic and thermal Free Energies -1211.373676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2384 -0.3871 -1.5090 1.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4331 -124.0881 -140.9285 7.6938 7.4327 -3.7670

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