GENERAL INFO

Title: 000117222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89681
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: -920.258715368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4359 0.0716 -0.1572 0.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7611 -106.9858 -124.2034 -1.4116 15.8140 11.4018

JOB |

Energies

Energy Value Units
SCF Done: -920.258659512 Eh
Zero-point correction 0.385731 Eh
Thermal correction to Energy 0.409772 Eh
Thermal correction to Enthalpy 0.410716 Eh
Thermal correction to Gibbs Free Energy 0.326769 Eh
Sum of electronic and zero-point Energies -919.872928 Eh
Sum of electronic and thermal Energies -919.848888 Eh
Sum of electronic and thermal Enthalpies -919.847943 Eh
Sum of electronic and thermal Free Energies -919.931891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4255 -0.0939 0.1722 0.4686

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8442 -106.1556 -125.9680 0.4059 -14.5607 11.6713

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