GENERAL INFO

Title: 000140744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 N 4
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: -456.501446893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2039 -54.4153 -70.3811 0.0000 -0.0001 -1.9791

JOB |

Energies

Energy Value Units
SCF Done: -456.501443134 Eh
Zero-point correction 0.228773 Eh
Thermal correction to Energy 0.239929 Eh
Thermal correction to Enthalpy 0.240873 Eh
Thermal correction to Gibbs Free Energy 0.193369 Eh
Sum of electronic and zero-point Energies -456.272670 Eh
Sum of electronic and thermal Energies -456.261514 Eh
Sum of electronic and thermal Enthalpies -456.260570 Eh
Sum of electronic and thermal Free Energies -456.308074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2037 -54.3246 -70.4719 0.0000 0.0000 -1.5681

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