GENERAL INFO

Title: 000113504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 8 O 2
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: -1057.57295668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4121 -4.5468 -0.3288 4.5772

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.1091 -113.0627 -133.2313 -11.0482 -48.5858 3.7426

JOB |

Energies

Energy Value Units
SCF Done: -1057.57294553 Eh
Zero-point correction 0.361462 Eh
Thermal correction to Energy 0.385156 Eh
Thermal correction to Enthalpy 0.386101 Eh
Thermal correction to Gibbs Free Energy 0.301914 Eh
Sum of electronic and zero-point Energies -1057.211484 Eh
Sum of electronic and thermal Energies -1057.187789 Eh
Sum of electronic and thermal Enthalpies -1057.186845 Eh
Sum of electronic and thermal Free Energies -1057.271032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4270 4.5519 -0.2182 4.5771

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.6139 -112.8194 -134.2144 17.5385 47.7399 1.0456

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