GENERAL INFO

Title: 000184502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 N 1 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: -825.702533805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2520 2.6301 -3.1533 4.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5387 -91.9973 -106.4379 -1.9661 -0.0083 -0.5293

JOB |

Energies

Energy Value Units
SCF Done: -825.702456701 Eh
Zero-point correction 0.342066 Eh
Thermal correction to Energy 0.363136 Eh
Thermal correction to Enthalpy 0.364080 Eh
Thermal correction to Gibbs Free Energy 0.287487 Eh
Sum of electronic and zero-point Energies -825.360390 Eh
Sum of electronic and thermal Energies -825.339320 Eh
Sum of electronic and thermal Enthalpies -825.338376 Eh
Sum of electronic and thermal Free Energies -825.414970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2077 2.8288 2.9796 4.1138

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6698 -92.9723 -106.5797 3.5327 -0.0156 -0.5143

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