GENERAL INFO

Title: 000275420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H16N2O9
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: -1708.46761553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1899 3.8282 3.7293 5.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7594 -206.3043 -200.2688 -20.9640 -34.7478 -6.2011

JOB |

Energies

Energy Value Units
SCF Done: -1708.46759541 Eh
Zero-point correction 0.359978 Eh
Thermal correction to Energy 0.388354 Eh
Thermal correction to Enthalpy 0.389299 Eh
Thermal correction to Gibbs Free Energy 0.296174 Eh
Sum of electronic and zero-point Energies -1708.107618 Eh
Sum of electronic and thermal Energies -1708.079241 Eh
Sum of electronic and thermal Enthalpies -1708.078297 Eh
Sum of electronic and thermal Free Energies -1708.171422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1703 -4.4446 -2.9754 5.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2532 -202.7903 -204.0726 -38.6529 -12.9659 -7.3443

Report data Creative Commons License
This HTML file Creative Commons License