GENERAL INFO

Title: 000127681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 N 5 O 5
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1237.73500179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3816 -7.5116 -0.6594 11.2744

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5423 -102.1311 -138.5402 0.1950 -18.4826 19.1207

JOB |

Energies

Energy Value Units
SCF Done: -1237.73491637 Eh
Zero-point correction 0.464352 Eh
Thermal correction to Energy 0.493778 Eh
Thermal correction to Enthalpy 0.494722 Eh
Thermal correction to Gibbs Free Energy 0.402210 Eh
Sum of electronic and zero-point Energies -1237.270564 Eh
Sum of electronic and thermal Energies -1237.241139 Eh
Sum of electronic and thermal Enthalpies -1237.240195 Eh
Sum of electronic and thermal Free Energies -1237.332707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1534 3.2247 -1.2124 10.7220

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3390 -104.9451 -132.4621 16.8957 20.8935 -17.9702

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