GENERAL INFO

Title: 000072006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 O 6
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: -1144.06847467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1643 0.4843 3.4688 3.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7167 -128.3088 -140.3412 -1.1012 -16.6679 0.7862

JOB |

Energies

Energy Value Units
SCF Done: -1144.06849172 Eh
Zero-point correction 0.361227 Eh
Thermal correction to Energy 0.384787 Eh
Thermal correction to Enthalpy 0.385731 Eh
Thermal correction to Gibbs Free Energy 0.304325 Eh
Sum of electronic and zero-point Energies -1143.707265 Eh
Sum of electronic and thermal Energies -1143.683705 Eh
Sum of electronic and thermal Enthalpies -1143.682761 Eh
Sum of electronic and thermal Free Energies -1143.764167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2361 1.1469 -3.2824 3.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7470 -128.1879 -139.7190 4.4429 -16.7219 1.0842

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