GENERAL INFO

Title: 000086314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 N 4 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: -1069.85430373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0037 0.0606 2.2840 2.2849

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.5915 -141.3993 -125.5741 30.5553 -0.5921 0.3513

JOB |

Energies

Energy Value Units
SCF Done: -1069.85418554 Eh
Zero-point correction 0.443344 Eh
Thermal correction to Energy 0.470009 Eh
Thermal correction to Enthalpy 0.470953 Eh
Thermal correction to Gibbs Free Energy 0.382381 Eh
Sum of electronic and zero-point Energies -1069.410842 Eh
Sum of electronic and thermal Energies -1069.384177 Eh
Sum of electronic and thermal Enthalpies -1069.383233 Eh
Sum of electronic and thermal Free Energies -1069.471804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 -2.2773 -0.1867 2.2849

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.5191 -125.8269 -141.3651 -2.7180 30.5848 1.3502

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