GENERAL INFO

Title: 000261899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N2O8
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: -1564.58993738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 0.6858 0.0001 0.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1115 -186.3326 -181.3561 0.0468 45.1166 -0.0918

JOB |

Energies

Energy Value Units
SCF Done: -1564.58989830 Eh
Zero-point correction 0.474950 Eh
Thermal correction to Energy 0.509685 Eh
Thermal correction to Enthalpy 0.510629 Eh
Thermal correction to Gibbs Free Energy 0.403432 Eh
Sum of electronic and zero-point Energies -1564.114949 Eh
Sum of electronic and thermal Energies -1564.080213 Eh
Sum of electronic and thermal Enthalpies -1564.079269 Eh
Sum of electronic and thermal Free Energies -1564.186466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0014 0.6863 0.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0836 -210.3812 -186.5089 -34.4377 -0.0106 -0.0196

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