GENERAL INFO

Title: 000044075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 8
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: -1295.63046642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0080 0.9953 -0.2979 1.4476

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7713 -131.9763 -149.2328 16.9167 6.8774 -4.7810

JOB |

Energies

Energy Value Units
SCF Done: -1295.63042917 Eh
Zero-point correction 0.386875 Eh
Thermal correction to Energy 0.415590 Eh
Thermal correction to Enthalpy 0.416534 Eh
Thermal correction to Gibbs Free Energy 0.323038 Eh
Sum of electronic and zero-point Energies -1295.243554 Eh
Sum of electronic and thermal Energies -1295.214839 Eh
Sum of electronic and thermal Enthalpies -1295.213895 Eh
Sum of electronic and thermal Free Energies -1295.307391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9177 1.0404 -0.4134 1.4476

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6233 -130.3235 -149.0600 17.7419 4.6481 -6.4545

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