GENERAL INFO

Title: 000244124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23N7O6
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: -1608.41241837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4095 0.1417 -4.0099 4.2528

Quadrupole moment

XX YY ZZ XY XZ YZ
-348.3716 -204.0815 -178.2992 8.7996 6.0293 10.1750

JOB |

Energies

Energy Value Units
SCF Done: -1608.41237430 Eh
Zero-point correction 0.430927 Eh
Thermal correction to Energy 0.461538 Eh
Thermal correction to Enthalpy 0.462482 Eh
Thermal correction to Gibbs Free Energy 0.361131 Eh
Sum of electronic and zero-point Energies -1607.981447 Eh
Sum of electronic and thermal Energies -1607.950837 Eh
Sum of electronic and thermal Enthalpies -1607.949892 Eh
Sum of electronic and thermal Free Energies -1608.051243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5049 -2.8832 2.7403 4.2529

Quadrupole moment

XX YY ZZ XY XZ YZ
-347.9584 -179.1008 -202.7012 -13.8812 -0.1424 -11.8613

Report data Creative Commons License
This HTML file Creative Commons License