GENERAL INFO

Title: 000090024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 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: -991.571880196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5839 2.9117 1.4470 6.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4842 -112.1611 -119.1448 18.6612 0.7888 4.1436

JOB |

Energies

Energy Value Units
SCF Done: -991.571861128 Eh
Zero-point correction 0.394600 Eh
Thermal correction to Energy 0.418610 Eh
Thermal correction to Enthalpy 0.419554 Eh
Thermal correction to Gibbs Free Energy 0.336696 Eh
Sum of electronic and zero-point Energies -991.177261 Eh
Sum of electronic and thermal Energies -991.153251 Eh
Sum of electronic and thermal Enthalpies -991.152307 Eh
Sum of electronic and thermal Free Energies -991.235165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2996 -5.3720 1.4200 6.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6782 -130.2736 -118.8927 10.3344 -3.3222 -3.3095

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