GENERAL INFO

Title: 000223658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24N2O4
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: -957.060559301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0002 -0.0057 0.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2939 -126.9341 -117.4991 -7.8440 0.0156 0.0770

JOB |

Energies

Energy Value Units
SCF Done: -957.060557250 Eh
Zero-point correction 0.374953 Eh
Thermal correction to Energy 0.395357 Eh
Thermal correction to Enthalpy 0.396301 Eh
Thermal correction to Gibbs Free Energy 0.322906 Eh
Sum of electronic and zero-point Energies -956.685604 Eh
Sum of electronic and thermal Energies -956.665200 Eh
Sum of electronic and thermal Enthalpies -956.664256 Eh
Sum of electronic and thermal Free Energies -956.737652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0002 -0.0057 0.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2329 -126.9959 -117.4983 -7.8645 0.0364 -0.0152

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