GENERAL INFO

Title: 000225055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134917
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: -952.589177842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3038 -0.7192 1.2873 1.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3913 -118.3613 -115.0800 8.0709 -6.5678 3.8309

JOB |

Energies

Energy Value Units
SCF Done: -952.589233368 Eh
Zero-point correction 0.296554 Eh
Thermal correction to Energy 0.316968 Eh
Thermal correction to Enthalpy 0.317912 Eh
Thermal correction to Gibbs Free Energy 0.246803 Eh
Sum of electronic and zero-point Energies -952.292679 Eh
Sum of electronic and thermal Energies -952.272265 Eh
Sum of electronic and thermal Enthalpies -952.271321 Eh
Sum of electronic and thermal Free Energies -952.342431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5082 0.6366 -1.0939 1.9689

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0889 -118.2206 -117.4260 -6.8410 6.3141 5.2432

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