GENERAL INFO

Title: 000170777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 N 7 O 3
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: -1117.97764727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0483 -1.1855 -0.5807 5.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8284 -129.8688 -139.8597 -29.2143 0.5909 -0.2391

JOB |

Energies

Energy Value Units
SCF Done: -1117.97766323 Eh
Zero-point correction 0.402167 Eh
Thermal correction to Energy 0.426110 Eh
Thermal correction to Enthalpy 0.427054 Eh
Thermal correction to Gibbs Free Energy 0.347530 Eh
Sum of electronic and zero-point Energies -1117.575496 Eh
Sum of electronic and thermal Energies -1117.551553 Eh
Sum of electronic and thermal Enthalpies -1117.550609 Eh
Sum of electronic and thermal Free Energies -1117.630133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0325 -1.1594 -0.7459 5.2179

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8846 -129.7595 -139.8492 -29.1208 -1.2429 0.8679

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