GENERAL INFO

Title: 000125270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -1351.23671703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9891 0.9337 -2.6168 4.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5942 -145.3256 -152.4248 -17.7743 -2.4151 16.2214

JOB |

Energies

Energy Value Units
SCF Done: -1351.23672252 Eh
Zero-point correction 0.342386 Eh
Thermal correction to Energy 0.367571 Eh
Thermal correction to Enthalpy 0.368515 Eh
Thermal correction to Gibbs Free Energy 0.284929 Eh
Sum of electronic and zero-point Energies -1350.894336 Eh
Sum of electronic and thermal Energies -1350.869152 Eh
Sum of electronic and thermal Enthalpies -1350.868207 Eh
Sum of electronic and thermal Free Energies -1350.951793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9881 -0.9683 2.6057 4.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2104 -145.4114 -152.9289 17.7365 1.9390 15.9177

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