GENERAL INFO

Title: 000058562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 3 O 3
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: -857.555278017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7049 -0.2474 -0.1787 1.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3713 -110.5083 -117.8630 -6.5312 -0.9266 2.8013

JOB |

Energies

Energy Value Units
SCF Done: -857.555279029 Eh
Zero-point correction 0.307483 Eh
Thermal correction to Energy 0.325201 Eh
Thermal correction to Enthalpy 0.326145 Eh
Thermal correction to Gibbs Free Energy 0.262259 Eh
Sum of electronic and zero-point Energies -857.247796 Eh
Sum of electronic and thermal Energies -857.230078 Eh
Sum of electronic and thermal Enthalpies -857.229134 Eh
Sum of electronic and thermal Free Energies -857.293020 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6903 0.3009 0.2298 1.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0146 -110.8675 -117.9851 6.5162 0.6932 2.4896

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