GENERAL INFO

Title: 000288729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O3
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: -802.229827524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1131 -0.5571 1.3397 1.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3008 -106.0714 -102.3008 -6.0102 1.8856 -1.2394

JOB |

Energies

Energy Value Units
SCF Done: -802.230101737 Eh
Zero-point correction 0.293518 Eh
Thermal correction to Energy 0.308494 Eh
Thermal correction to Enthalpy 0.309438 Eh
Thermal correction to Gibbs Free Energy 0.250594 Eh
Sum of electronic and zero-point Energies -801.936583 Eh
Sum of electronic and thermal Energies -801.921608 Eh
Sum of electronic and thermal Enthalpies -801.920664 Eh
Sum of electronic and thermal Free Energies -801.979507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0609 -1.1978 0.8854 1.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0194 -103.9945 -104.6848 -4.9001 1.5091 -2.7638

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