GENERAL INFO

Title: 000058488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 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: -880.389172766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1875 -3.9293 0.9744 4.6015

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6715 -128.7156 -116.6768 -20.8409 2.3061 -5.0978

JOB |

Energies

Energy Value Units
SCF Done: -880.389190265 Eh
Zero-point correction 0.409268 Eh
Thermal correction to Energy 0.433049 Eh
Thermal correction to Enthalpy 0.433994 Eh
Thermal correction to Gibbs Free Energy 0.350046 Eh
Sum of electronic and zero-point Energies -879.979923 Eh
Sum of electronic and thermal Energies -879.956141 Eh
Sum of electronic and thermal Enthalpies -879.955197 Eh
Sum of electronic and thermal Free Energies -880.039144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2137 -3.6590 1.6987 4.6015

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3498 -129.9281 -115.3681 -20.2771 6.4283 -2.3620

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