GENERAL INFO

Title: 000117590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 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: -1106.85640071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8485 6.4486 1.3883 7.1851

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6554 -144.9715 -135.4466 -18.9056 -0.9382 15.9843

JOB |

Energies

Energy Value Units
SCF Done: -1106.85630919 Eh
Zero-point correction 0.425469 Eh
Thermal correction to Energy 0.453428 Eh
Thermal correction to Enthalpy 0.454372 Eh
Thermal correction to Gibbs Free Energy 0.365319 Eh
Sum of electronic and zero-point Energies -1106.430840 Eh
Sum of electronic and thermal Energies -1106.402881 Eh
Sum of electronic and thermal Enthalpies -1106.401937 Eh
Sum of electronic and thermal Free Energies -1106.490990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9678 6.8124 1.1609 7.1853

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9846 -136.6275 -146.5681 13.2560 -0.9637 -16.5363

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