GENERAL INFO

Title: 000221411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O7
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: -1173.93060765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6512 0.0526 -2.5062 3.6487

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6040 -150.9502 -129.7687 -8.5417 -9.9975 2.6234

JOB |

Energies

Energy Value Units
SCF Done: -1173.93059601 Eh
Zero-point correction 0.223276 Eh
Thermal correction to Energy 0.243044 Eh
Thermal correction to Enthalpy 0.243988 Eh
Thermal correction to Gibbs Free Energy 0.172828 Eh
Sum of electronic and zero-point Energies -1173.707320 Eh
Sum of electronic and thermal Energies -1173.687552 Eh
Sum of electronic and thermal Enthalpies -1173.686608 Eh
Sum of electronic and thermal Free Energies -1173.757768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5257 0.6774 2.5445 3.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4962 -147.5910 -131.2466 6.4455 6.3142 6.5849

Report data Creative Commons License
This HTML file Creative Commons License