GENERAL INFO

Title: 000071946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -1097.66626137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9646 -2.2606 0.5290 2.5141

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3297 -102.3280 -123.3602 19.8086 -1.8288 -8.1937

JOB |

Energies

Energy Value Units
SCF Done: -1097.66630793 Eh
Zero-point correction 0.200383 Eh
Thermal correction to Energy 0.218028 Eh
Thermal correction to Enthalpy 0.218972 Eh
Thermal correction to Gibbs Free Energy 0.152047 Eh
Sum of electronic and zero-point Energies -1097.465925 Eh
Sum of electronic and thermal Energies -1097.448280 Eh
Sum of electronic and thermal Enthalpies -1097.447336 Eh
Sum of electronic and thermal Free Energies -1097.514261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3709 -2.1072 0.0154 2.5140

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9194 -94.7855 -125.8203 -4.5075 -0.0468 0.0043

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