GENERAL INFO

Title: 000218379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21N5O4
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: -1385.78410686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9449 -0.5647 -0.1928 2.0344

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8152 -174.1062 -172.6676 -18.2341 17.2042 -3.0539

JOB |

Energies

Energy Value Units
SCF Done: -1385.78418639 Eh
Zero-point correction 0.394796 Eh
Thermal correction to Energy 0.422852 Eh
Thermal correction to Enthalpy 0.423796 Eh
Thermal correction to Gibbs Free Energy 0.332204 Eh
Sum of electronic and zero-point Energies -1385.389390 Eh
Sum of electronic and thermal Energies -1385.361335 Eh
Sum of electronic and thermal Enthalpies -1385.360391 Eh
Sum of electronic and thermal Free Energies -1385.451982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9155 -0.1651 -0.6653 2.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7268 -169.4917 -176.5650 -25.0153 -0.0787 -0.9797

Report data Creative Commons License
This HTML file Creative Commons License