GENERAL INFO

Title: 000012847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10491
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: -724.974509727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0750 -0.3163 -0.9463 1.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9240 -95.2737 -86.0897 0.5340 1.4526 2.1690

JOB |

Energies

Energy Value Units
SCF Done: -724.974546368 Eh
Zero-point correction 0.254068 Eh
Thermal correction to Energy 0.270548 Eh
Thermal correction to Enthalpy 0.271492 Eh
Thermal correction to Gibbs Free Energy 0.210517 Eh
Sum of electronic and zero-point Energies -724.720478 Eh
Sum of electronic and thermal Energies -724.703999 Eh
Sum of electronic and thermal Enthalpies -724.703055 Eh
Sum of electronic and thermal Free Energies -724.764030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0719 0.2587 -0.9646 1.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2668 -95.5851 -86.5051 0.6431 -2.8302 -1.3539

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