GENERAL INFO

Title: 000277630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22N4O
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: -763.724928112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5198 0.3138 -6.2715 6.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7033 -96.8760 -108.2480 6.3791 0.2813 -3.8477

JOB |

Energies

Energy Value Units
SCF Done: -763.724881337 Eh
Zero-point correction 0.334626 Eh
Thermal correction to Energy 0.354009 Eh
Thermal correction to Enthalpy 0.354953 Eh
Thermal correction to Gibbs Free Energy 0.287230 Eh
Sum of electronic and zero-point Energies -763.390255 Eh
Sum of electronic and thermal Energies -763.370873 Eh
Sum of electronic and thermal Enthalpies -763.369929 Eh
Sum of electronic and thermal Free Energies -763.437651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4534 0.2166 6.2914 6.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2670 -97.3213 -108.2012 -6.3846 0.5448 3.8884

Report data Creative Commons License
This HTML file Creative Commons License