GENERAL INFO

Title: 000297923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188794
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: -802.214250286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9647 -5.1252 1.2559 5.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0487 -103.5931 -106.0719 21.5926 9.0489 1.5978

JOB |

Energies

Energy Value Units
SCF Done: -802.214245125 Eh
Zero-point correction 0.288153 Eh
Thermal correction to Energy 0.305922 Eh
Thermal correction to Enthalpy 0.306867 Eh
Thermal correction to Gibbs Free Energy 0.240709 Eh
Sum of electronic and zero-point Energies -801.926092 Eh
Sum of electronic and thermal Energies -801.908323 Eh
Sum of electronic and thermal Enthalpies -801.907379 Eh
Sum of electronic and thermal Free Energies -801.973536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9541 -5.1153 -1.3031 5.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9835 -103.6333 -106.1626 -22.1811 8.6460 -1.3072

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