GENERAL INFO

Title: 000294902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N2O5
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: -876.451999776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5498 3.9985 -0.4612 4.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6724 -111.1605 -99.1800 -12.5571 -3.6898 -7.7744

JOB |

Energies

Energy Value Units
SCF Done: -876.451976634 Eh
Zero-point correction 0.282329 Eh
Thermal correction to Energy 0.302372 Eh
Thermal correction to Enthalpy 0.303316 Eh
Thermal correction to Gibbs Free Energy 0.230820 Eh
Sum of electronic and zero-point Energies -876.169648 Eh
Sum of electronic and thermal Energies -876.149605 Eh
Sum of electronic and thermal Enthalpies -876.148660 Eh
Sum of electronic and thermal Free Energies -876.221156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6003 4.0181 0.0237 4.0628

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2095 -108.4511 -101.0193 -12.4709 -5.8894 -8.9534

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