GENERAL INFO

Title: 000085172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -828.718619549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0186 -0.0074 -0.0253 0.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0075 -116.4389 -107.1041 55.2009 -27.0916 -1.8781

JOB |

Energies

Energy Value Units
SCF Done: -828.718554422 Eh
Zero-point correction 0.291845 Eh
Thermal correction to Energy 0.312913 Eh
Thermal correction to Enthalpy 0.313857 Eh
Thermal correction to Gibbs Free Energy 0.237093 Eh
Sum of electronic and zero-point Energies -828.426709 Eh
Sum of electronic and thermal Energies -828.405641 Eh
Sum of electronic and thermal Enthalpies -828.404697 Eh
Sum of electronic and thermal Free Energies -828.481461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0188 -0.0073 -0.0251 0.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5612 -120.0557 -106.9369 52.4204 -28.3372 -0.8420

Report data Creative Commons License
This HTML file Creative Commons License