GENERAL INFO

Title: 000057143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 N 4 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: -841.197030520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.6078 -0.0001 0.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8044 -107.7239 -119.2365 0.0019 -16.4465 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -841.197014865 Eh
Zero-point correction 0.381194 Eh
Thermal correction to Energy 0.404212 Eh
Thermal correction to Enthalpy 0.405156 Eh
Thermal correction to Gibbs Free Energy 0.324003 Eh
Sum of electronic and zero-point Energies -840.815821 Eh
Sum of electronic and thermal Energies -840.792803 Eh
Sum of electronic and thermal Enthalpies -840.791859 Eh
Sum of electronic and thermal Free Energies -840.873012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.6075 0.6075

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3492 -122.6980 -108.1473 -12.6581 -0.0003 -0.0005

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