GENERAL INFO

Title: 000057092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -843.863205496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3181 0.2122 4.8279 4.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5025 -89.7442 -117.9097 -2.6682 5.0952 6.3128

JOB |

Energies

Energy Value Units
SCF Done: -843.863169636 Eh
Zero-point correction 0.360961 Eh
Thermal correction to Energy 0.381520 Eh
Thermal correction to Enthalpy 0.382464 Eh
Thermal correction to Gibbs Free Energy 0.310917 Eh
Sum of electronic and zero-point Energies -843.502208 Eh
Sum of electronic and thermal Energies -843.481650 Eh
Sum of electronic and thermal Enthalpies -843.480705 Eh
Sum of electronic and thermal Free Energies -843.552252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2013 -0.2268 -4.8334 4.8429

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5225 -90.9364 -118.0650 5.2454 -4.0606 7.4774

Report data Creative Commons License
This HTML file Creative Commons License