GENERAL INFO

Title: 000029337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 4 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: -1216.68972536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7097 -4.9882 4.9541 7.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1272 -141.9884 -154.9684 16.7184 8.9659 -20.1391

JOB |

Energies

Energy Value Units
SCF Done: -1216.68968742 Eh
Zero-point correction 0.386271 Eh
Thermal correction to Energy 0.413851 Eh
Thermal correction to Enthalpy 0.414795 Eh
Thermal correction to Gibbs Free Energy 0.320446 Eh
Sum of electronic and zero-point Energies -1216.303416 Eh
Sum of electronic and thermal Energies -1216.275836 Eh
Sum of electronic and thermal Enthalpies -1216.274892 Eh
Sum of electronic and thermal Free Energies -1216.369241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0460 4.0188 -5.6578 7.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9344 -147.4170 -148.9576 -17.2802 -7.4460 -20.3646

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