GENERAL INFO

Title: 000048534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30263
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: -838.136556116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7873 -1.0973 0.4631 2.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4605 -104.8834 -102.3413 1.6617 -0.6088 5.0038

JOB |

Energies

Energy Value Units
SCF Done: -838.136505212 Eh
Zero-point correction 0.262549 Eh
Thermal correction to Energy 0.280842 Eh
Thermal correction to Enthalpy 0.281786 Eh
Thermal correction to Gibbs Free Energy 0.214824 Eh
Sum of electronic and zero-point Energies -837.873956 Eh
Sum of electronic and thermal Energies -837.855663 Eh
Sum of electronic and thermal Enthalpies -837.854719 Eh
Sum of electronic and thermal Free Energies -837.921682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7983 1.0205 0.5804 2.1476

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6666 -103.8516 -103.4020 1.5800 0.6095 -5.1786

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