GENERAL INFO

Title: 000109296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 30 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: -843.548258770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0011 1.3849 1.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1669 -117.1590 -112.8043 28.9830 -0.0287 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -843.548256902 Eh
Zero-point correction 0.426380 Eh
Thermal correction to Energy 0.450759 Eh
Thermal correction to Enthalpy 0.451703 Eh
Thermal correction to Gibbs Free Energy 0.366868 Eh
Sum of electronic and zero-point Energies -843.121877 Eh
Sum of electronic and thermal Energies -843.097498 Eh
Sum of electronic and thermal Enthalpies -843.096553 Eh
Sum of electronic and thermal Free Energies -843.181389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0006 1.3849 1.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9171 -117.4090 -112.7607 28.9388 -0.0181 0.0015

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