GENERAL INFO

Title: 000269803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H19NSi
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: -659.773757914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5603 0.4810 -0.9245 1.1832

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6417 -71.2462 -72.7708 0.9452 -1.8081 0.2185

JOB |

Energies

Energy Value Units
SCF Done: -659.773720626 Eh
Zero-point correction 0.253279 Eh
Thermal correction to Energy 0.268442 Eh
Thermal correction to Enthalpy 0.269386 Eh
Thermal correction to Gibbs Free Energy 0.210130 Eh
Sum of electronic and zero-point Energies -659.520442 Eh
Sum of electronic and thermal Energies -659.505278 Eh
Sum of electronic and thermal Enthalpies -659.504334 Eh
Sum of electronic and thermal Free Energies -659.563591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2677 -0.7109 0.9079 1.1837

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7713 -71.5465 -73.1816 -1.1414 1.0706 0.8638

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