GENERAL INFO

Title: 000127132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -1428.82660705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5270 -3.1713 1.5208 3.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0869 -150.1696 -154.9075 0.9301 16.2381 -1.9067

JOB |

Energies

Energy Value Units
SCF Done: -1428.82656632 Eh
Zero-point correction 0.386016 Eh
Thermal correction to Energy 0.416855 Eh
Thermal correction to Enthalpy 0.417800 Eh
Thermal correction to Gibbs Free Energy 0.318600 Eh
Sum of electronic and zero-point Energies -1428.440550 Eh
Sum of electronic and thermal Energies -1428.409711 Eh
Sum of electronic and thermal Enthalpies -1428.408767 Eh
Sum of electronic and thermal Free Energies -1428.507967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8568 2.9326 -2.3179 3.8349

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5987 -149.9399 -156.5215 -2.5620 -16.4765 -0.4029

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