GENERAL INFO

Title: 000270751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N10O4
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: -1624.15317586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 4.9757 -0.0076 4.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.6631 -190.8784 -208.1670 0.0064 7.4131 -0.0197

JOB |

Energies

Energy Value Units
SCF Done: -1624.15315746 Eh
Zero-point correction 0.473582 Eh
Thermal correction to Energy 0.505409 Eh
Thermal correction to Enthalpy 0.506353 Eh
Thermal correction to Gibbs Free Energy 0.406398 Eh
Sum of electronic and zero-point Energies -1623.679576 Eh
Sum of electronic and thermal Energies -1623.647749 Eh
Sum of electronic and thermal Enthalpies -1623.646804 Eh
Sum of electronic and thermal Free Energies -1623.746760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 4.9757 -0.0086 4.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.2867 -190.9451 -208.5433 0.0187 8.3021 -0.0362

Report data Creative Commons License
This HTML file Creative Commons License