GENERAL INFO

Title: 000005565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 18 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: -457.775725556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0564 -0.0121 1.7910 1.7919

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0817 -65.6598 -62.8504 7.3724 -2.8361 -3.6421

JOB |

Energies

Energy Value Units
SCF Done: -457.775675059 Eh
Zero-point correction 0.252293 Eh
Thermal correction to Energy 0.266341 Eh
Thermal correction to Enthalpy 0.267286 Eh
Thermal correction to Gibbs Free Energy 0.210029 Eh
Sum of electronic and zero-point Energies -457.523382 Eh
Sum of electronic and thermal Energies -457.509334 Eh
Sum of electronic and thermal Enthalpies -457.508389 Eh
Sum of electronic and thermal Free Energies -457.565646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0654 0.1652 1.7830 1.7919

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0467 -65.0348 -63.6453 7.5931 2.1288 3.7736

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