GENERAL INFO

Title: 000273443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O5
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: -952.494528745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4297 0.1285 0.1504 3.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5306 -129.8488 -106.3643 -3.4220 1.9364 2.6621

JOB |

Energies

Energy Value Units
SCF Done: -952.494576161 Eh
Zero-point correction 0.293724 Eh
Thermal correction to Energy 0.314617 Eh
Thermal correction to Enthalpy 0.315561 Eh
Thermal correction to Gibbs Free Energy 0.241904 Eh
Sum of electronic and zero-point Energies -952.200852 Eh
Sum of electronic and thermal Energies -952.179959 Eh
Sum of electronic and thermal Enthalpies -952.179015 Eh
Sum of electronic and thermal Free Energies -952.252672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4352 -0.0356 -0.0469 3.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8492 -128.1213 -108.2148 2.9752 0.3075 7.0824

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