GENERAL INFO

Title: 000000826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 N 4 O 8
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: -1406.34887496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6751 -0.5306 -4.7070 5.9953

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6797 -176.5967 -154.1137 8.1962 11.3177 13.1034

JOB |

Energies

Energy Value Units
SCF Done: -1406.34879841 Eh
Zero-point correction 0.424165 Eh
Thermal correction to Energy 0.455426 Eh
Thermal correction to Enthalpy 0.456371 Eh
Thermal correction to Gibbs Free Energy 0.355681 Eh
Sum of electronic and zero-point Energies -1405.924633 Eh
Sum of electronic and thermal Energies -1405.893372 Eh
Sum of electronic and thermal Enthalpies -1405.892428 Eh
Sum of electronic and thermal Free Energies -1405.993118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4236 -1.0726 4.8023 5.9944

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5920 -179.3698 -154.0441 -2.6693 13.5584 -10.2155

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