GENERAL INFO

Title: 000123962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 O 10
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: -1313.44404733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9434 3.3344 -4.6114 8.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7193 -124.1688 -145.9055 -22.8101 -15.5150 3.7888

JOB |

Energies

Energy Value Units
SCF Done: -1313.44412726 Eh
Zero-point correction 0.349769 Eh
Thermal correction to Energy 0.375894 Eh
Thermal correction to Enthalpy 0.376838 Eh
Thermal correction to Gibbs Free Energy 0.290737 Eh
Sum of electronic and zero-point Energies -1313.094358 Eh
Sum of electronic and thermal Energies -1313.068233 Eh
Sum of electronic and thermal Enthalpies -1313.067289 Eh
Sum of electronic and thermal Free Energies -1313.153390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4281 -3.3478 5.2001 8.2288

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8253 -138.4191 -146.5163 32.2376 9.1650 -5.2320

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