GENERAL INFO

Title: 000126927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 O 7
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: -1219.39398921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3263 3.8590 4.6926 6.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5704 -139.4140 -138.7797 13.3873 -3.8543 -4.3738

JOB |

Energies

Energy Value Units
SCF Done: -1219.39395897 Eh
Zero-point correction 0.365002 Eh
Thermal correction to Energy 0.391057 Eh
Thermal correction to Enthalpy 0.392001 Eh
Thermal correction to Gibbs Free Energy 0.302769 Eh
Sum of electronic and zero-point Energies -1219.028957 Eh
Sum of electronic and thermal Energies -1219.002902 Eh
Sum of electronic and thermal Enthalpies -1219.001958 Eh
Sum of electronic and thermal Free Energies -1219.091190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0786 6.0060 0.9740 6.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0821 -143.2242 -136.8633 -3.3384 -14.0087 -3.6062

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