GENERAL INFO

Title: 000072524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 N 2 O 10
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: -1786.13921482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4406 -0.1658 -1.1688 1.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3777 -227.2714 -194.2984 30.5168 -0.6024 4.1593

JOB |

Energies

Energy Value Units
SCF Done: -1786.13918844 Eh
Zero-point correction 0.402649 Eh
Thermal correction to Energy 0.437125 Eh
Thermal correction to Enthalpy 0.438070 Eh
Thermal correction to Gibbs Free Energy 0.333595 Eh
Sum of electronic and zero-point Energies -1785.736540 Eh
Sum of electronic and thermal Energies -1785.702063 Eh
Sum of electronic and thermal Enthalpies -1785.701119 Eh
Sum of electronic and thermal Free Energies -1785.805594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6550 0.0937 -1.0727 1.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5776 -226.4090 -193.9830 30.0771 0.0284 -8.1221

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