GENERAL INFO

Title: 000178120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -934.234375171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7861 -0.4240 -2.3399 6.2557

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7775 -120.8873 -102.3379 7.2470 3.3257 -0.4620

JOB |

Energies

Energy Value Units
SCF Done: -934.234361559 Eh
Zero-point correction 0.275159 Eh
Thermal correction to Energy 0.295338 Eh
Thermal correction to Enthalpy 0.296282 Eh
Thermal correction to Gibbs Free Energy 0.224487 Eh
Sum of electronic and zero-point Energies -933.959203 Eh
Sum of electronic and thermal Energies -933.939023 Eh
Sum of electronic and thermal Enthalpies -933.938079 Eh
Sum of electronic and thermal Free Energies -934.009875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7563 0.4395 2.4105 6.2561

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9174 -121.3021 -102.9688 -7.7648 -4.8182 -3.4377

Report data Creative Commons License
This HTML file Creative Commons License