GENERAL INFO

Title: 000148962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 6 O 4
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: -1175.85793800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2880 5.4700 -1.9577 6.2441

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1314 -136.6974 -140.2926 -3.7741 11.5715 15.8555

JOB |

Energies

Energy Value Units
SCF Done: -1175.85791911 Eh
Zero-point correction 0.392171 Eh
Thermal correction to Energy 0.418180 Eh
Thermal correction to Enthalpy 0.419125 Eh
Thermal correction to Gibbs Free Energy 0.332821 Eh
Sum of electronic and zero-point Energies -1175.465749 Eh
Sum of electronic and thermal Energies -1175.439739 Eh
Sum of electronic and thermal Enthalpies -1175.438794 Eh
Sum of electronic and thermal Free Energies -1175.525098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2248 5.2447 -1.0471 6.2452

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3192 -140.1346 -134.9388 -4.1426 13.1462 13.3274

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