GENERAL INFO

Title: 000281963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N2O4
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: -801.263854612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8767 0.0013 -0.0026 0.8767

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3357 -102.6429 -94.6171 -0.0410 -0.0243 -12.8294

JOB |

Energies

Energy Value Units
SCF Done: -801.263844785 Eh
Zero-point correction 0.282237 Eh
Thermal correction to Energy 0.299605 Eh
Thermal correction to Enthalpy 0.300549 Eh
Thermal correction to Gibbs Free Energy 0.235526 Eh
Sum of electronic and zero-point Energies -800.981608 Eh
Sum of electronic and thermal Energies -800.964240 Eh
Sum of electronic and thermal Enthalpies -800.963296 Eh
Sum of electronic and thermal Free Energies -801.028318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0053 0.8767 0.0016 0.8768

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0697 -78.9772 -102.1900 0.0377 12.9625 -0.0293

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