GENERAL INFO

Title: 000085402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 N 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: -949.463514657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0697 -0.2436 0.2020 0.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9736 -115.6148 -115.3823 -1.3954 -1.3977 -0.2890

JOB |

Energies

Energy Value Units
SCF Done: -949.463091817 Eh
Zero-point correction 0.420740 Eh
Thermal correction to Energy 0.439040 Eh
Thermal correction to Enthalpy 0.439985 Eh
Thermal correction to Gibbs Free Energy 0.374916 Eh
Sum of electronic and zero-point Energies -949.042352 Eh
Sum of electronic and thermal Energies -949.024051 Eh
Sum of electronic and thermal Enthalpies -949.023107 Eh
Sum of electronic and thermal Free Energies -949.088176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0562 -0.2245 -0.2261 0.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2248 -115.5744 -115.1029 1.5573 -1.4390 0.1719

Report data Creative Commons License
This HTML file Creative Commons License