GENERAL INFO

Title: 000099718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -857.071963280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2074 0.6121 3.4729 3.7274

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9371 -83.5287 -99.8783 5.4030 1.8390 -2.7271

JOB |

Energies

Energy Value Units
SCF Done: -857.071956734 Eh
Zero-point correction 0.242110 Eh
Thermal correction to Energy 0.260466 Eh
Thermal correction to Enthalpy 0.261410 Eh
Thermal correction to Gibbs Free Energy 0.193112 Eh
Sum of electronic and zero-point Energies -856.829847 Eh
Sum of electronic and thermal Energies -856.811491 Eh
Sum of electronic and thermal Enthalpies -856.810547 Eh
Sum of electronic and thermal Free Energies -856.878845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2274 -0.0513 -3.5188 3.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1467 -82.9868 -100.3569 -4.9899 -2.8484 -0.0138

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