GENERAL INFO

Title: 000124326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 3 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: -1084.09871785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0266 0.8233 0.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7877 -123.7803 -105.4025 0.1347 0.1000 -0.1101

JOB |

Energies

Energy Value Units
SCF Done: -1084.09866279 Eh
Zero-point correction 0.338376 Eh
Thermal correction to Energy 0.360358 Eh
Thermal correction to Enthalpy 0.361302 Eh
Thermal correction to Gibbs Free Energy 0.286937 Eh
Sum of electronic and zero-point Energies -1083.760287 Eh
Sum of electronic and thermal Energies -1083.738305 Eh
Sum of electronic and thermal Enthalpies -1083.737360 Eh
Sum of electronic and thermal Free Energies -1083.811726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3463 0.0107 -0.7474 0.8238

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0653 -123.8838 -109.0523 0.1416 -7.2790 -0.0843

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