GENERAL INFO

Title: 000147896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 16 N 2 O 8
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: -1709.34184886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3994 9.4481 -2.1719 9.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.7608 -203.7833 -190.4816 3.2054 -19.5240 -12.5023

JOB |

Energies

Energy Value Units
SCF Done: -1709.34183034 Eh
Zero-point correction 0.366281 Eh
Thermal correction to Energy 0.395953 Eh
Thermal correction to Enthalpy 0.396898 Eh
Thermal correction to Gibbs Free Energy 0.303739 Eh
Sum of electronic and zero-point Energies -1708.975550 Eh
Sum of electronic and thermal Energies -1708.945877 Eh
Sum of electronic and thermal Enthalpies -1708.944933 Eh
Sum of electronic and thermal Free Energies -1709.038091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4451 9.5252 -1.7680 9.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.5345 -204.3168 -190.7610 5.0028 -16.0301 -12.8472

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