GENERAL INFO

Title: 000283896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22N2O6
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: -1486.54380182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.4577 -0.0003 0.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.9834 -231.2958 -171.0536 -0.0002 7.0962 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -1486.54382090 Eh
Zero-point correction 0.415885 Eh
Thermal correction to Energy 0.443022 Eh
Thermal correction to Enthalpy 0.443966 Eh
Thermal correction to Gibbs Free Energy 0.357039 Eh
Sum of electronic and zero-point Energies -1486.127936 Eh
Sum of electronic and thermal Energies -1486.100799 Eh
Sum of electronic and thermal Enthalpies -1486.099854 Eh
Sum of electronic and thermal Free Energies -1486.186782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.4575 -0.0003 0.4575

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.8294 -231.2719 -171.2071 -0.0002 -8.0187 0.0003

Report data Creative Commons License
This HTML file Creative Commons License