GENERAL INFO

Title: 000117286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -840.460202167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1153 -4.1753 -4.1532 5.8903

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9430 -99.1638 -101.7521 1.6235 -9.2109 -10.4523

JOB |

Energies

Energy Value Units
SCF Done: -840.460163199 Eh
Zero-point correction 0.309184 Eh
Thermal correction to Energy 0.328220 Eh
Thermal correction to Enthalpy 0.329164 Eh
Thermal correction to Gibbs Free Energy 0.258420 Eh
Sum of electronic and zero-point Energies -840.150979 Eh
Sum of electronic and thermal Energies -840.131943 Eh
Sum of electronic and thermal Enthalpies -840.130999 Eh
Sum of electronic and thermal Free Energies -840.201743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6808 -2.8978 -4.3717 5.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6396 -104.2006 -103.1348 4.6058 -13.5843 -1.6936

Report data Creative Commons License
This HTML file Creative Commons License