GENERAL INFO

Title: 000269384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2O8
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: -1326.45655959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5970 -2.0777 1.3170 5.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0561 -147.1667 -159.6146 -1.9332 14.5341 2.8131

JOB |

Energies

Energy Value Units
SCF Done: -1326.45651466 Eh
Zero-point correction 0.264038 Eh
Thermal correction to Energy 0.286867 Eh
Thermal correction to Enthalpy 0.287811 Eh
Thermal correction to Gibbs Free Energy 0.206967 Eh
Sum of electronic and zero-point Energies -1326.192476 Eh
Sum of electronic and thermal Energies -1326.169648 Eh
Sum of electronic and thermal Enthalpies -1326.168704 Eh
Sum of electronic and thermal Free Energies -1326.249547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9191 -1.6855 0.3791 5.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8090 -147.1715 -150.5701 2.8470 12.5939 -0.1547

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