GENERAL INFO

Title: 000269251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N2O4
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: -839.299817859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0912 -4.5091 -0.6183 4.5522

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9747 -98.6052 -102.2251 0.6088 -2.8973 0.3407

JOB |

Energies

Energy Value Units
SCF Done: -839.299822885 Eh
Zero-point correction 0.288176 Eh
Thermal correction to Energy 0.305541 Eh
Thermal correction to Enthalpy 0.306485 Eh
Thermal correction to Gibbs Free Energy 0.241801 Eh
Sum of electronic and zero-point Energies -839.011647 Eh
Sum of electronic and thermal Energies -838.994282 Eh
Sum of electronic and thermal Enthalpies -838.993338 Eh
Sum of electronic and thermal Free Energies -839.058022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0358 4.5120 0.6033 4.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8534 -98.4404 -102.3775 -0.9605 2.2163 0.3374

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