GENERAL INFO

Title: 000282592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O7
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: -1213.22245974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0924 -2.5283 2.2776 6.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8581 -140.9998 -147.9281 5.3119 -0.5949 -19.7206

JOB |

Energies

Energy Value Units
SCF Done: -1213.22240066 Eh
Zero-point correction 0.253710 Eh
Thermal correction to Energy 0.274915 Eh
Thermal correction to Enthalpy 0.275860 Eh
Thermal correction to Gibbs Free Energy 0.198064 Eh
Sum of electronic and zero-point Energies -1212.968691 Eh
Sum of electronic and thermal Energies -1212.947485 Eh
Sum of electronic and thermal Enthalpies -1212.946541 Eh
Sum of electronic and thermal Free Energies -1213.024336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2051 0.1879 -3.2218 6.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8917 -163.7575 -124.9956 -4.2736 -3.4493 3.4837

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