GENERAL INFO

Title: 000231382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO6
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: -817.819824670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7092 1.1329 -1.6287 2.1069

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0391 -83.0690 -97.0766 7.1318 0.6018 11.2730

JOB |

Energies

Energy Value Units
SCF Done: -817.819789082 Eh
Zero-point correction 0.216006 Eh
Thermal correction to Energy 0.232852 Eh
Thermal correction to Enthalpy 0.233796 Eh
Thermal correction to Gibbs Free Energy 0.167558 Eh
Sum of electronic and zero-point Energies -817.603783 Eh
Sum of electronic and thermal Energies -817.586937 Eh
Sum of electronic and thermal Enthalpies -817.585993 Eh
Sum of electronic and thermal Free Energies -817.652231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7649 0.8468 -1.7714 2.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8365 -81.3805 -99.9850 6.6445 0.0091 9.0022

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