GENERAL INFO

Title: 000116097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93641
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: -1106.89330749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1206 -0.1424 0.7373 0.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6389 -139.1172 -131.7357 26.0777 1.9863 -0.3463

JOB |

Energies

Energy Value Units
SCF Done: -1106.89308077 Eh
Zero-point correction 0.434578 Eh
Thermal correction to Energy 0.459337 Eh
Thermal correction to Enthalpy 0.460281 Eh
Thermal correction to Gibbs Free Energy 0.375301 Eh
Sum of electronic and zero-point Energies -1106.458503 Eh
Sum of electronic and thermal Energies -1106.433744 Eh
Sum of electronic and thermal Enthalpies -1106.432800 Eh
Sum of electronic and thermal Free Energies -1106.517780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1246 0.7077 0.2484 0.7603

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4602 -131.9466 -139.0853 5.6691 -25.6027 1.3214

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