GENERAL INFO

Title: 000059725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1122.19122518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5094 -4.0024 -2.8982 4.9677

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2280 -135.4117 -137.0100 0.8564 -4.3507 -19.7727

JOB |

Energies

Energy Value Units
SCF Done: -1122.19131221 Eh
Zero-point correction 0.344229 Eh
Thermal correction to Energy 0.367827 Eh
Thermal correction to Enthalpy 0.368771 Eh
Thermal correction to Gibbs Free Energy 0.288316 Eh
Sum of electronic and zero-point Energies -1121.847084 Eh
Sum of electronic and thermal Energies -1121.823485 Eh
Sum of electronic and thermal Enthalpies -1121.822541 Eh
Sum of electronic and thermal Free Energies -1121.902996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3699 4.2542 -2.5389 4.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0181 -138.0828 -131.9244 -3.6676 8.0695 18.2054

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