GENERAL INFO

Title: 000181391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 N 2 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: -1487.99016553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -0.3153 -0.0066 0.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9412 -200.4484 -194.3927 -0.3576 31.1872 -0.0872

JOB |

Energies

Energy Value Units
SCF Done: -1487.99016587 Eh
Zero-point correction 0.438837 Eh
Thermal correction to Energy 0.468401 Eh
Thermal correction to Enthalpy 0.469345 Eh
Thermal correction to Gibbs Free Energy 0.371754 Eh
Sum of electronic and zero-point Energies -1487.551328 Eh
Sum of electronic and thermal Energies -1487.521765 Eh
Sum of electronic and thermal Enthalpies -1487.520821 Eh
Sum of electronic and thermal Free Energies -1487.618412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 0.3154 -0.0041 0.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9994 -200.4264 -194.3336 -0.0927 -31.2825 0.0363

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