GENERAL INFO

Title: 000275056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23N7O6
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: -1646.65057997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7027 4.0900 7.1028 9.9849

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1924 -192.0016 -202.2958 -65.4715 1.5275 -0.1348

JOB |

Energies

Energy Value Units
SCF Done: -1646.65049807 Eh
Zero-point correction 0.434688 Eh
Thermal correction to Energy 0.467156 Eh
Thermal correction to Enthalpy 0.468100 Eh
Thermal correction to Gibbs Free Energy 0.363436 Eh
Sum of electronic and zero-point Energies -1646.215810 Eh
Sum of electronic and thermal Energies -1646.183342 Eh
Sum of electronic and thermal Enthalpies -1646.182398 Eh
Sum of electronic and thermal Free Energies -1646.287062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3099 6.9774 4.7793 9.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1355 -189.5643 -203.2945 -59.4609 28.6472 -2.2101

Report data Creative Commons License
This HTML file Creative Commons License