GENERAL INFO

Title: 000128406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 N 2 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: -990.733656059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9801 0.3183 -5.2457 6.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3452 -111.4358 -120.8787 -14.9304 -0.1168 2.9579

JOB |

Energies

Energy Value Units
SCF Done: -990.733648596 Eh
Zero-point correction 0.312661 Eh
Thermal correction to Energy 0.335359 Eh
Thermal correction to Enthalpy 0.336304 Eh
Thermal correction to Gibbs Free Energy 0.258595 Eh
Sum of electronic and zero-point Energies -990.420988 Eh
Sum of electronic and thermal Energies -990.398289 Eh
Sum of electronic and thermal Enthalpies -990.397345 Eh
Sum of electronic and thermal Free Energies -990.475053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4587 -0.9067 4.7711 6.5929

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7078 -110.3544 -121.7883 14.8705 4.8814 0.7107

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