GENERAL INFO

Title: 000054365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 2 O 5
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: -876.352359168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5124 1.5257 -3.2133 3.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5463 -114.4172 -106.9804 15.7420 10.5336 7.2557

JOB |

Energies

Energy Value Units
SCF Done: -876.352397716 Eh
Zero-point correction 0.281105 Eh
Thermal correction to Energy 0.301059 Eh
Thermal correction to Enthalpy 0.302003 Eh
Thermal correction to Gibbs Free Energy 0.226383 Eh
Sum of electronic and zero-point Energies -876.071292 Eh
Sum of electronic and thermal Energies -876.051339 Eh
Sum of electronic and thermal Enthalpies -876.050395 Eh
Sum of electronic and thermal Free Energies -876.126015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5596 -2.0483 -2.8829 3.8650

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4222 -118.5704 -104.7393 11.5037 -12.9235 -4.3215

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