GENERAL INFO

Title: 000004845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -803.395950887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6955 2.4539 1.2066 2.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2808 -109.9164 -107.9934 13.9136 -9.2314 10.7990

JOB |

Energies

Energy Value Units
SCF Done: -803.395974600 Eh
Zero-point correction 0.308768 Eh
Thermal correction to Energy 0.327224 Eh
Thermal correction to Enthalpy 0.328168 Eh
Thermal correction to Gibbs Free Energy 0.261807 Eh
Sum of electronic and zero-point Energies -803.087206 Eh
Sum of electronic and thermal Energies -803.068751 Eh
Sum of electronic and thermal Enthalpies -803.067807 Eh
Sum of electronic and thermal Free Energies -803.134167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5276 -2.3904 1.4034 2.8217

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1633 -109.5698 -107.0970 16.7209 7.3343 -10.6066

Report data Creative Commons License
This HTML file Creative Commons License