GENERAL INFO

Title: 000023669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -833.507494292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7717 1.6917 -1.0241 2.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2644 -110.2755 -117.0223 -14.0796 8.1547 2.4625

JOB |

Energies

Energy Value Units
SCF Done: -833.507491102 Eh
Zero-point correction 0.305013 Eh
Thermal correction to Energy 0.321810 Eh
Thermal correction to Enthalpy 0.322754 Eh
Thermal correction to Gibbs Free Energy 0.257074 Eh
Sum of electronic and zero-point Energies -833.202478 Eh
Sum of electronic and thermal Energies -833.185681 Eh
Sum of electronic and thermal Enthalpies -833.184737 Eh
Sum of electronic and thermal Free Energies -833.250417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7665 -1.7196 -0.9858 2.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5685 -110.0014 -117.0707 -14.1635 -7.8342 -2.5705

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