GENERAL INFO

Title: 000135549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -805.800370627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3044 -3.1924 -1.3205 5.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3859 -103.3212 -106.0822 9.4979 0.0682 -0.9264

JOB |

Energies

Energy Value Units
SCF Done: -805.800252483 Eh
Zero-point correction 0.353434 Eh
Thermal correction to Energy 0.373679 Eh
Thermal correction to Enthalpy 0.374624 Eh
Thermal correction to Gibbs Free Energy 0.301391 Eh
Sum of electronic and zero-point Energies -805.446819 Eh
Sum of electronic and thermal Energies -805.426573 Eh
Sum of electronic and thermal Enthalpies -805.425629 Eh
Sum of electronic and thermal Free Energies -805.498861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2480 -3.4969 -0.4343 5.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5474 -104.3188 -105.4464 10.0831 -2.7504 -1.2511

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