GENERAL INFO

Title: 000095234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -1247.95476667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5834 5.2506 2.1696 5.7111

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9046 -138.4987 -137.5425 0.8973 -8.8275 0.6031

JOB |

Energies

Energy Value Units
SCF Done: -1247.95472683 Eh
Zero-point correction 0.206258 Eh
Thermal correction to Energy 0.226916 Eh
Thermal correction to Enthalpy 0.227860 Eh
Thermal correction to Gibbs Free Energy 0.154493 Eh
Sum of electronic and zero-point Energies -1247.748469 Eh
Sum of electronic and thermal Energies -1247.727811 Eh
Sum of electronic and thermal Enthalpies -1247.726867 Eh
Sum of electronic and thermal Free Energies -1247.800234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0144 0.0068 5.7115 5.7115

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7059 -138.0511 -138.5093 8.6180 0.1305 0.0289

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