GENERAL INFO

Title: 000083383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 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: -675.822720628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1190 0.1038 0.0969 0.1852

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0531 -69.5718 -70.0980 0.0271 -0.9320 0.0215

JOB |

Energies

Energy Value Units
SCF Done: -675.822680087 Eh
Zero-point correction 0.240829 Eh
Thermal correction to Energy 0.256334 Eh
Thermal correction to Enthalpy 0.257278 Eh
Thermal correction to Gibbs Free Energy 0.198890 Eh
Sum of electronic and zero-point Energies -675.581851 Eh
Sum of electronic and thermal Energies -675.566346 Eh
Sum of electronic and thermal Enthalpies -675.565402 Eh
Sum of electronic and thermal Free Energies -675.623790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1648 -0.0074 0.0841 0.1851

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4618 -69.9077 -70.3620 -0.5507 0.8644 0.5335

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