GENERAL INFO

Title: 000026185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -836.969049146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2406 1.3649 0.7298 1.9836

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4374 -91.7630 -101.5858 -12.6853 -0.6778 2.4943

JOB |

Energies

Energy Value Units
SCF Done: -836.969024254 Eh
Zero-point correction 0.242257 Eh
Thermal correction to Energy 0.259980 Eh
Thermal correction to Enthalpy 0.260925 Eh
Thermal correction to Gibbs Free Energy 0.192721 Eh
Sum of electronic and zero-point Energies -836.726767 Eh
Sum of electronic and thermal Energies -836.709044 Eh
Sum of electronic and thermal Enthalpies -836.708100 Eh
Sum of electronic and thermal Free Energies -836.776303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2851 -1.5057 -0.1226 1.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4646 -91.0592 -102.3292 -12.4196 -2.4346 1.1663

Report data Creative Commons License
This HTML file Creative Commons License