GENERAL INFO

Title: 000172422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 1 O 9
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: -1352.36839716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4882 4.8239 0.6316 6.6191

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7442 -158.8038 -154.1596 1.7122 -5.8364 11.4372

JOB |

Energies

Energy Value Units
SCF Done: -1352.36826068 Eh
Zero-point correction 0.361296 Eh
Thermal correction to Energy 0.387957 Eh
Thermal correction to Enthalpy 0.388901 Eh
Thermal correction to Gibbs Free Energy 0.302562 Eh
Sum of electronic and zero-point Energies -1352.006965 Eh
Sum of electronic and thermal Energies -1351.980304 Eh
Sum of electronic and thermal Enthalpies -1351.979359 Eh
Sum of electronic and thermal Free Energies -1352.065699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2754 -3.4925 3.6509 6.6186

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5134 -168.9863 -145.7591 0.0038 0.9487 2.1655

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