GENERAL INFO

Title: 000115596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93804
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: -724.904687828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0048 3.7052 -2.2440 5.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7235 -85.9106 -93.2651 11.7149 -5.1910 0.1395

JOB |

Energies

Energy Value Units
SCF Done: -724.904650211 Eh
Zero-point correction 0.255979 Eh
Thermal correction to Energy 0.270169 Eh
Thermal correction to Enthalpy 0.271113 Eh
Thermal correction to Gibbs Free Energy 0.214510 Eh
Sum of electronic and zero-point Energies -724.648672 Eh
Sum of electronic and thermal Energies -724.634481 Eh
Sum of electronic and thermal Enthalpies -724.633537 Eh
Sum of electronic and thermal Free Energies -724.690140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8396 3.8067 2.2894 5.2721

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8404 -86.9889 -93.7320 -11.9494 -4.8035 -1.0417

Report data Creative Commons License
This HTML file Creative Commons License