GENERAL INFO

Title: 000016108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -897.479312379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2022 -0.2495 5.7224 5.7314

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0446 -104.2492 -97.7386 -9.7222 -0.9424 6.9747

JOB |

Energies

Energy Value Units
SCF Done: -897.479279349 Eh
Zero-point correction 0.293872 Eh
Thermal correction to Energy 0.313585 Eh
Thermal correction to Enthalpy 0.314529 Eh
Thermal correction to Gibbs Free Energy 0.244165 Eh
Sum of electronic and zero-point Energies -897.185407 Eh
Sum of electronic and thermal Energies -897.165695 Eh
Sum of electronic and thermal Enthalpies -897.164751 Eh
Sum of electronic and thermal Free Energies -897.235115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8461 -0.1516 5.6669 5.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4087 -101.5289 -98.5735 -7.7664 3.4471 -6.9808

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