GENERAL INFO

Title: 000124162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 2 O 11
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: -1559.18117250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1251 2.4853 -2.7608 9.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7936 -194.6935 -165.8462 17.1164 17.9284 -0.3057

JOB |

Energies

Energy Value Units
SCF Done: -1559.18114299 Eh
Zero-point correction 0.413390 Eh
Thermal correction to Energy 0.441671 Eh
Thermal correction to Enthalpy 0.442615 Eh
Thermal correction to Gibbs Free Energy 0.354162 Eh
Sum of electronic and zero-point Energies -1558.767753 Eh
Sum of electronic and thermal Energies -1558.739472 Eh
Sum of electronic and thermal Enthalpies -1558.738528 Eh
Sum of electronic and thermal Free Energies -1558.826981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9019 -1.5288 -3.9349 9.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5003 -191.8086 -166.7233 20.1305 -12.2792 -9.2445

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