GENERAL INFO

Title: 000087607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 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: -898.655142609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0159 -2.2549 1.8815 2.9368

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1955 -107.9309 -104.1586 -6.7967 -16.2444 4.6973

JOB |

Energies

Energy Value Units
SCF Done: -898.655146190 Eh
Zero-point correction 0.317624 Eh
Thermal correction to Energy 0.337809 Eh
Thermal correction to Enthalpy 0.338753 Eh
Thermal correction to Gibbs Free Energy 0.267254 Eh
Sum of electronic and zero-point Energies -898.337522 Eh
Sum of electronic and thermal Energies -898.317337 Eh
Sum of electronic and thermal Enthalpies -898.316393 Eh
Sum of electronic and thermal Free Energies -898.387893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2028 2.9294 -0.0413 2.9367

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2583 -110.5181 -99.8793 5.5950 16.4692 3.3229

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