GENERAL INFO

Title: 000211142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22N6
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: -835.989351831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3095 0.5088 -0.1488 2.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5648 -100.1834 -114.7442 2.5623 -2.9723 2.4061

JOB |

Energies

Energy Value Units
SCF Done: -835.989372297 Eh
Zero-point correction 0.352013 Eh
Thermal correction to Energy 0.369933 Eh
Thermal correction to Enthalpy 0.370877 Eh
Thermal correction to Gibbs Free Energy 0.303954 Eh
Sum of electronic and zero-point Energies -835.637359 Eh
Sum of electronic and thermal Energies -835.619439 Eh
Sum of electronic and thermal Enthalpies -835.618495 Eh
Sum of electronic and thermal Free Energies -835.685418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2891 -0.5749 -0.2074 2.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4575 -100.0833 -115.0988 2.4915 3.1376 -0.9007

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