GENERAL INFO

Title: 000024189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 4
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: -838.142119405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9306 -0.1806 1.1356 2.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0496 -94.4827 -109.1791 7.4870 -0.9635 -0.4923

JOB |

Energies

Energy Value Units
SCF Done: -838.142176512 Eh
Zero-point correction 0.263679 Eh
Thermal correction to Energy 0.281561 Eh
Thermal correction to Enthalpy 0.282505 Eh
Thermal correction to Gibbs Free Energy 0.217706 Eh
Sum of electronic and zero-point Energies -837.878498 Eh
Sum of electronic and thermal Energies -837.860615 Eh
Sum of electronic and thermal Enthalpies -837.859671 Eh
Sum of electronic and thermal Free Energies -837.924471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3792 2.0742 0.7772 2.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9780 -98.9529 -109.1575 -8.5433 1.0221 -0.4894

Report data Creative Commons License
This HTML file Creative Commons License