GENERAL INFO

Title: 000117215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 2 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: -917.783913189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1915 0.3270 -0.3014 0.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2114 -102.5896 -122.2638 3.7167 18.9414 2.8361

JOB |

Energies

Energy Value Units
SCF Done: -917.783932815 Eh
Zero-point correction 0.339369 Eh
Thermal correction to Energy 0.362513 Eh
Thermal correction to Enthalpy 0.363458 Eh
Thermal correction to Gibbs Free Energy 0.281263 Eh
Sum of electronic and zero-point Energies -917.444563 Eh
Sum of electronic and thermal Energies -917.421419 Eh
Sum of electronic and thermal Enthalpies -917.420475 Eh
Sum of electronic and thermal Free Energies -917.502670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2267 0.3178 0.2861 0.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3640 -102.2691 -123.4991 -3.1461 18.1060 -4.5867

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