GENERAL INFO

Title: 000108584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 N 1 O 6
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: -978.248096873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0496 -0.0110 1.8006 1.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0979 -145.0320 -113.8338 -0.2740 0.4061 -0.5387

JOB |

Energies

Energy Value Units
SCF Done: -978.248070370 Eh
Zero-point correction 0.394299 Eh
Thermal correction to Energy 0.418801 Eh
Thermal correction to Enthalpy 0.419745 Eh
Thermal correction to Gibbs Free Energy 0.332583 Eh
Sum of electronic and zero-point Energies -977.853772 Eh
Sum of electronic and thermal Energies -977.829270 Eh
Sum of electronic and thermal Enthalpies -977.828326 Eh
Sum of electronic and thermal Free Energies -977.915487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0515 0.0108 1.8007 1.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2947 -144.8345 -113.7473 -0.1485 0.0965 -0.6730

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