GENERAL INFO

Title: 000106299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 N 6
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: -799.011527403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0316 -0.0623 2.4614 2.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.1487 -109.8837 -106.8056 28.0019 5.2085 -3.6704

JOB |

Energies

Energy Value Units
SCF Done: -799.011508136 Eh
Zero-point correction 0.361207 Eh
Thermal correction to Energy 0.383791 Eh
Thermal correction to Enthalpy 0.384735 Eh
Thermal correction to Gibbs Free Energy 0.303709 Eh
Sum of electronic and zero-point Energies -798.650301 Eh
Sum of electronic and thermal Energies -798.627718 Eh
Sum of electronic and thermal Enthalpies -798.626773 Eh
Sum of electronic and thermal Free Energies -798.707799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0295 0.1360 2.4585 2.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.6842 -110.1313 -106.9200 28.9763 -5.9603 3.8029

Report data Creative Commons License
This HTML file Creative Commons License