GENERAL INFO

Title: 000169236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -826.057394310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0712 -5.9631 1.2598 9.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3954 -67.9460 -99.7178 11.7649 7.2300 0.9212

JOB |

Energies

Energy Value Units
SCF Done: -826.057370465 Eh
Zero-point correction 0.354693 Eh
Thermal correction to Energy 0.375316 Eh
Thermal correction to Enthalpy 0.376261 Eh
Thermal correction to Gibbs Free Energy 0.303109 Eh
Sum of electronic and zero-point Energies -825.702677 Eh
Sum of electronic and thermal Energies -825.682054 Eh
Sum of electronic and thermal Enthalpies -825.681110 Eh
Sum of electronic and thermal Free Energies -825.754261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4484 -7.1196 -0.2646 8.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2973 -64.2399 -97.9210 -9.6997 10.0299 -5.1376

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