GENERAL INFO

Title: 000070860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 O 1 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: -1094.75778041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7998 -3.3998 -0.0029 4.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2375 -118.8039 -124.9116 -0.9074 -0.0276 0.0153

JOB |

Energies

Energy Value Units
SCF Done: -1094.75777128 Eh
Zero-point correction 0.321599 Eh
Thermal correction to Energy 0.341993 Eh
Thermal correction to Enthalpy 0.342937 Eh
Thermal correction to Gibbs Free Energy 0.271698 Eh
Sum of electronic and zero-point Energies -1094.436172 Eh
Sum of electronic and thermal Energies -1094.415779 Eh
Sum of electronic and thermal Enthalpies -1094.414835 Eh
Sum of electronic and thermal Free Energies -1094.486073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5501 3.5907 -0.0007 4.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3320 -117.5583 -124.9128 1.3724 0.0216 -0.0054

Report data Creative Commons License
This HTML file Creative Commons License