GENERAL INFO

Title: 000097009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 N 1 O 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: -810.141370760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0353 0.1079 -2.6291 2.8276

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8743 -78.8186 -82.7803 -3.5968 -10.9036 6.6433

JOB |

Energies

Energy Value Units
SCF Done: -810.141371698 Eh
Zero-point correction 0.261549 Eh
Thermal correction to Energy 0.279304 Eh
Thermal correction to Enthalpy 0.280249 Eh
Thermal correction to Gibbs Free Energy 0.213309 Eh
Sum of electronic and zero-point Energies -809.879823 Eh
Sum of electronic and thermal Energies -809.862067 Eh
Sum of electronic and thermal Enthalpies -809.861123 Eh
Sum of electronic and thermal Free Energies -809.928062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9676 0.0933 -2.6555 2.8279

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8642 -78.2100 -83.6726 -3.6261 -10.7826 7.2864

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