GENERAL INFO

Title: 000040592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27929
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: -724.983495274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9923 -0.3020 0.9044 2.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8646 -98.3178 -95.8503 0.6362 -4.9856 -1.2914

JOB |

Energies

Energy Value Units
SCF Done: -724.983503017 Eh
Zero-point correction 0.255169 Eh
Thermal correction to Energy 0.271073 Eh
Thermal correction to Enthalpy 0.272017 Eh
Thermal correction to Gibbs Free Energy 0.212220 Eh
Sum of electronic and zero-point Energies -724.728334 Eh
Sum of electronic and thermal Energies -724.712430 Eh
Sum of electronic and thermal Enthalpies -724.711486 Eh
Sum of electronic and thermal Free Energies -724.771283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9674 0.2726 -0.9657 2.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4935 -98.6553 -95.4367 -0.0938 4.8354 -1.1109

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