GENERAL INFO

Title: 000077233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 17 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: -732.832457340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8309 -0.1050 -1.0171 1.3176

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5282 -64.5586 -74.6132 -0.7556 -6.2869 -3.4082

JOB |

Energies

Energy Value Units
SCF Done: -732.832422615 Eh
Zero-point correction 0.229281 Eh
Thermal correction to Energy 0.245376 Eh
Thermal correction to Enthalpy 0.246320 Eh
Thermal correction to Gibbs Free Energy 0.184376 Eh
Sum of electronic and zero-point Energies -732.603142 Eh
Sum of electronic and thermal Energies -732.587047 Eh
Sum of electronic and thermal Enthalpies -732.586102 Eh
Sum of electronic and thermal Free Energies -732.648046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8356 0.1532 1.0072 1.3176

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7356 -64.7836 -74.4072 1.1785 6.2967 -3.7947

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