GENERAL INFO

Title: 000093369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 N 2 O 5
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: -957.186996691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3912 0.3863 4.6255 4.8456

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1367 -103.7340 -135.7684 3.4203 -1.5526 -0.6411

JOB |

Energies

Energy Value Units
SCF Done: -957.186894741 Eh
Zero-point correction 0.381111 Eh
Thermal correction to Energy 0.405606 Eh
Thermal correction to Enthalpy 0.406551 Eh
Thermal correction to Gibbs Free Energy 0.321960 Eh
Sum of electronic and zero-point Energies -956.805784 Eh
Sum of electronic and thermal Energies -956.781288 Eh
Sum of electronic and thermal Enthalpies -956.780344 Eh
Sum of electronic and thermal Free Energies -956.864935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3918 3.5450 -2.9957 4.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7310 -119.8954 -120.2355 -1.2766 -3.5055 16.1395

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