GENERAL INFO

Title: 000020013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15196
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: -841.210608379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 -0.1193 -3.2979 3.3000

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3912 -109.1082 -115.0668 -19.9737 0.7342 -0.1971

JOB |

Energies

Energy Value Units
SCF Done: -841.210618117 Eh
Zero-point correction 0.383513 Eh
Thermal correction to Energy 0.406836 Eh
Thermal correction to Enthalpy 0.407780 Eh
Thermal correction to Gibbs Free Energy 0.325122 Eh
Sum of electronic and zero-point Energies -840.827105 Eh
Sum of electronic and thermal Energies -840.803782 Eh
Sum of electronic and thermal Enthalpies -840.802838 Eh
Sum of electronic and thermal Free Energies -840.885496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -0.0072 -3.2999 3.3000

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0627 -110.4316 -114.6021 -20.5439 0.0205 -0.0254

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