GENERAL INFO

Title: 000131920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74959
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: -843.872890046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2136 -1.1850 1.7521 2.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6675 -99.6103 -116.9106 1.8121 -4.6017 4.6576

JOB |

Energies

Energy Value Units
SCF Done: -843.872795152 Eh
Zero-point correction 0.359809 Eh
Thermal correction to Energy 0.381072 Eh
Thermal correction to Enthalpy 0.382016 Eh
Thermal correction to Gibbs Free Energy 0.308000 Eh
Sum of electronic and zero-point Energies -843.512986 Eh
Sum of electronic and thermal Energies -843.491723 Eh
Sum of electronic and thermal Enthalpies -843.490779 Eh
Sum of electronic and thermal Free Energies -843.564795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1853 0.6863 2.0179 2.4388

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2845 -98.3945 -118.5288 -0.0027 4.5440 -0.1353

Report data Creative Commons License
This HTML file Creative Commons License