GENERAL INFO

Title: 000117225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -920.248696397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6860 -0.0399 -0.0636 0.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5040 -105.3656 -121.5958 1.2811 -19.5211 6.9781

JOB |

Energies

Energy Value Units
SCF Done: -920.248610849 Eh
Zero-point correction 0.386284 Eh
Thermal correction to Energy 0.407581 Eh
Thermal correction to Enthalpy 0.408526 Eh
Thermal correction to Gibbs Free Energy 0.334734 Eh
Sum of electronic and zero-point Energies -919.862326 Eh
Sum of electronic and thermal Energies -919.841029 Eh
Sum of electronic and thermal Enthalpies -919.840085 Eh
Sum of electronic and thermal Free Energies -919.913877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6491 0.2205 0.0718 0.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7113 -106.4374 -122.3424 -2.3454 -15.4427 -13.5370

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