GENERAL INFO

Title: 000126857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 4 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: -1066.53089347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6526 -2.1685 1.4446 3.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7959 -134.1088 -141.9323 -3.8639 11.2189 12.2539

JOB |

Energies

Energy Value Units
SCF Done: -1066.53081558 Eh
Zero-point correction 0.381876 Eh
Thermal correction to Energy 0.406516 Eh
Thermal correction to Enthalpy 0.407460 Eh
Thermal correction to Gibbs Free Energy 0.323732 Eh
Sum of electronic and zero-point Energies -1066.148940 Eh
Sum of electronic and thermal Energies -1066.124300 Eh
Sum of electronic and thermal Enthalpies -1066.123355 Eh
Sum of electronic and thermal Free Energies -1066.207084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5528 -2.6514 -0.2812 3.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8374 -145.0220 -130.6321 11.3210 8.0684 -9.9877

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