GENERAL INFO

Title: 000130468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 O 10
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: -1313.43463202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5069 1.6657 -1.0661 5.8512

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1366 -115.1072 -157.0981 -8.2350 -1.9637 5.2492

JOB |

Energies

Energy Value Units
SCF Done: -1313.43470942 Eh
Zero-point correction 0.348993 Eh
Thermal correction to Energy 0.375613 Eh
Thermal correction to Enthalpy 0.376557 Eh
Thermal correction to Gibbs Free Energy 0.290823 Eh
Sum of electronic and zero-point Energies -1313.085716 Eh
Sum of electronic and thermal Energies -1313.059097 Eh
Sum of electronic and thermal Enthalpies -1313.058152 Eh
Sum of electronic and thermal Free Energies -1313.143887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1316 2.4942 1.2958 5.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1096 -119.1663 -157.0329 10.2631 1.5859 4.9606

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