GENERAL INFO

Title: 000109135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 10 N 6 O 16
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: -2525.30767040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1047 -0.7691 3.2199 3.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.8545 -378.9328 -297.3457 0.3121 0.2714 13.6617

JOB |

Energies

Energy Value Units
SCF Done: -2525.30768983 Eh
Zero-point correction 0.344993 Eh
Thermal correction to Energy 0.384661 Eh
Thermal correction to Enthalpy 0.385606 Eh
Thermal correction to Gibbs Free Energy 0.264024 Eh
Sum of electronic and zero-point Energies -2524.962697 Eh
Sum of electronic and thermal Energies -2524.923028 Eh
Sum of electronic and thermal Enthalpies -2524.922084 Eh
Sum of electronic and thermal Free Energies -2525.043666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0912 1.0037 -3.1549 3.3120

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.8970 -380.3143 -295.7120 2.2885 -0.3791 7.3674

Report data Creative Commons License
This HTML file Creative Commons License