GENERAL INFO

Title: 000213005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N2O5
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: -838.386370441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5644 -0.8339 -0.6943 6.6535

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5575 -88.3791 -99.9359 4.9922 5.2422 1.7165

JOB |

Energies

Energy Value Units
SCF Done: -838.386366721 Eh
Zero-point correction 0.280341 Eh
Thermal correction to Energy 0.298684 Eh
Thermal correction to Enthalpy 0.299628 Eh
Thermal correction to Gibbs Free Energy 0.234144 Eh
Sum of electronic and zero-point Energies -838.106026 Eh
Sum of electronic and thermal Energies -838.087683 Eh
Sum of electronic and thermal Enthalpies -838.086738 Eh
Sum of electronic and thermal Free Energies -838.152223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0575 4.8300 2.1158 6.6535

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1184 -88.9663 -94.8952 -5.4796 0.7654 7.4963

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