GENERAL INFO

Title: 000042245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 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: -724.927472242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6665 -2.5938 -1.2613 3.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7653 -95.2683 -86.6544 8.0348 4.3354 -2.1307

JOB |

Energies

Energy Value Units
SCF Done: -724.927458565 Eh
Zero-point correction 0.257623 Eh
Thermal correction to Energy 0.271887 Eh
Thermal correction to Enthalpy 0.272831 Eh
Thermal correction to Gibbs Free Energy 0.215369 Eh
Sum of electronic and zero-point Energies -724.669836 Eh
Sum of electronic and thermal Energies -724.655571 Eh
Sum of electronic and thermal Enthalpies -724.654627 Eh
Sum of electronic and thermal Free Energies -724.712089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5606 -2.6882 -1.1980 3.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2932 -96.5574 -86.5847 7.8317 4.1830 -2.2602

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