GENERAL INFO

Title: 000018214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 23 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: -850.597460064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9013 0.5903 -0.8633 1.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2955 -86.6994 -89.4601 4.0757 -5.9649 4.9946

JOB |

Energies

Energy Value Units
SCF Done: -850.597353654 Eh
Zero-point correction 0.313087 Eh
Thermal correction to Energy 0.333172 Eh
Thermal correction to Enthalpy 0.334116 Eh
Thermal correction to Gibbs Free Energy 0.260804 Eh
Sum of electronic and zero-point Energies -850.284266 Eh
Sum of electronic and thermal Energies -850.264182 Eh
Sum of electronic and thermal Enthalpies -850.263238 Eh
Sum of electronic and thermal Free Energies -850.336550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8775 -0.6771 -0.8234 1.3807

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1016 -87.7985 -88.6675 4.6083 5.7451 -5.3062

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