GENERAL INFO

Title: 000259610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2O8
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: -1562.17233155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6663 0.0018 2.2328 2.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3104 -176.4014 -180.6907 -9.2257 16.2960 -13.8610

JOB |

Energies

Energy Value Units
SCF Done: -1562.17228412 Eh
Zero-point correction 0.434008 Eh
Thermal correction to Energy 0.465210 Eh
Thermal correction to Enthalpy 0.466154 Eh
Thermal correction to Gibbs Free Energy 0.364503 Eh
Sum of electronic and zero-point Energies -1561.738276 Eh
Sum of electronic and thermal Energies -1561.707074 Eh
Sum of electronic and thermal Enthalpies -1561.706130 Eh
Sum of electronic and thermal Free Energies -1561.807782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4898 -0.8222 2.2053 2.7855

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5414 -176.6807 -186.9411 -16.0019 15.7789 -8.1836

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