GENERAL INFO

Title: 000024139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 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: -818.967846156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8274 -4.6628 -1.4063 6.1942

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0578 -89.1403 -88.3913 6.8910 6.5359 3.0751

JOB |

Energies

Energy Value Units
SCF Done: -818.967797515 Eh
Zero-point correction 0.240469 Eh
Thermal correction to Energy 0.256298 Eh
Thermal correction to Enthalpy 0.257243 Eh
Thermal correction to Gibbs Free Energy 0.197507 Eh
Sum of electronic and zero-point Energies -818.727328 Eh
Sum of electronic and thermal Energies -818.711499 Eh
Sum of electronic and thermal Enthalpies -818.710555 Eh
Sum of electronic and thermal Free Energies -818.770291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5630 -5.0191 0.6974 6.1945

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4561 -87.2230 -89.8795 -7.5382 6.1438 -2.6736

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