GENERAL INFO

Title: 000130721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 4 O 6
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: -1520.06932313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0853 -6.3770 -6.4465 9.3044

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1220 -181.2718 -190.3357 66.3696 -3.8147 7.2199

JOB |

Energies

Energy Value Units
SCF Done: -1520.06925856 Eh
Zero-point correction 0.413224 Eh
Thermal correction to Energy 0.443797 Eh
Thermal correction to Enthalpy 0.444741 Eh
Thermal correction to Gibbs Free Energy 0.343181 Eh
Sum of electronic and zero-point Energies -1519.656034 Eh
Sum of electronic and thermal Energies -1519.625462 Eh
Sum of electronic and thermal Enthalpies -1519.624518 Eh
Sum of electronic and thermal Free Energies -1519.726078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0041 7.8462 4.5818 9.3044

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3044 -178.2565 -193.5219 -64.1360 20.1682 3.7952

Report data Creative Commons License
This HTML file Creative Commons License