GENERAL INFO

Title: 000104683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 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: -1252.23595482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3245 1.6395 -1.3204 7.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2995 -145.7156 -147.6934 0.5181 -13.3957 15.2644

JOB |

Energies

Energy Value Units
SCF Done: -1252.23593809 Eh
Zero-point correction 0.266779 Eh
Thermal correction to Energy 0.288139 Eh
Thermal correction to Enthalpy 0.289084 Eh
Thermal correction to Gibbs Free Energy 0.213260 Eh
Sum of electronic and zero-point Energies -1251.969159 Eh
Sum of electronic and thermal Energies -1251.947799 Eh
Sum of electronic and thermal Enthalpies -1251.946854 Eh
Sum of electronic and thermal Free Energies -1252.022678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0554 2.8605 0.3398 7.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0546 -147.8523 -149.8180 3.9939 -19.0385 -12.3972

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