GENERAL INFO

Title: 000057083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -838.802831570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 0.4703 -0.0008 0.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8265 -103.9616 -117.0880 -0.0138 13.0919 0.0107

JOB |

Energies

Energy Value Units
SCF Done: -838.802831466 Eh
Zero-point correction 0.341876 Eh
Thermal correction to Energy 0.359279 Eh
Thermal correction to Enthalpy 0.360223 Eh
Thermal correction to Gibbs Free Energy 0.292301 Eh
Sum of electronic and zero-point Energies -838.460955 Eh
Sum of electronic and thermal Energies -838.443552 Eh
Sum of electronic and thermal Enthalpies -838.442608 Eh
Sum of electronic and thermal Free Energies -838.510530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 0.4704 0.0004 0.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4053 -104.1937 -118.5111 0.0155 10.9831 -0.0191

Report data Creative Commons License
This HTML file Creative Commons License