GENERAL INFO

Title: 000207596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -758.721461760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2939 0.4948 -0.0250 0.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6603 -90.1219 -104.7898 0.2222 -2.4119 -2.0852

JOB |

Energies

Energy Value Units
SCF Done: -758.721476999 Eh
Zero-point correction 0.316785 Eh
Thermal correction to Energy 0.333940 Eh
Thermal correction to Enthalpy 0.334884 Eh
Thermal correction to Gibbs Free Energy 0.271737 Eh
Sum of electronic and zero-point Energies -758.404692 Eh
Sum of electronic and thermal Energies -758.387537 Eh
Sum of electronic and thermal Enthalpies -758.386593 Eh
Sum of electronic and thermal Free Energies -758.449740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2824 -0.5019 -0.0062 0.5759

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7248 -90.0070 -104.9112 0.3111 2.4677 1.5285

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