GENERAL INFO

Title: 000132428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 8
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: -866.883746257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2015 1.8186 -1.3997 3.9391

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4166 -103.5711 -114.8199 8.1536 3.8470 -0.9783

JOB |

Energies

Energy Value Units
SCF Done: -866.883717580 Eh
Zero-point correction 0.302528 Eh
Thermal correction to Energy 0.321619 Eh
Thermal correction to Enthalpy 0.322563 Eh
Thermal correction to Gibbs Free Energy 0.253629 Eh
Sum of electronic and zero-point Energies -866.581190 Eh
Sum of electronic and thermal Energies -866.562099 Eh
Sum of electronic and thermal Enthalpies -866.561155 Eh
Sum of electronic and thermal Free Energies -866.630088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1924 -2.0169 -1.1208 3.9389

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6236 -103.7117 -114.6466 7.9066 -5.2756 -0.9508

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