GENERAL INFO

Title: 000286468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O4
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: -877.308052151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6135 0.2630 -1.0187 1.9263

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5258 -101.5661 -106.7459 12.8851 0.5324 -3.6233

JOB |

Energies

Energy Value Units
SCF Done: -877.308013093 Eh
Zero-point correction 0.291094 Eh
Thermal correction to Energy 0.309905 Eh
Thermal correction to Enthalpy 0.310849 Eh
Thermal correction to Gibbs Free Energy 0.242724 Eh
Sum of electronic and zero-point Energies -877.016919 Eh
Sum of electronic and thermal Energies -876.998108 Eh
Sum of electronic and thermal Enthalpies -876.997164 Eh
Sum of electronic and thermal Free Energies -877.065290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5520 0.8776 0.7280 1.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3462 -101.5698 -110.5019 -8.5131 8.7129 -1.3227

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