GENERAL INFO

Title: 000230328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N2O6
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: -1214.33082341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3689 2.1879 2.3989 3.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3413 -117.9215 -150.0266 22.2232 9.2695 -5.8812

JOB |

Energies

Energy Value Units
SCF Done: -1214.33080463 Eh
Zero-point correction 0.263198 Eh
Thermal correction to Energy 0.284233 Eh
Thermal correction to Enthalpy 0.285177 Eh
Thermal correction to Gibbs Free Energy 0.209440 Eh
Sum of electronic and zero-point Energies -1214.067607 Eh
Sum of electronic and thermal Energies -1214.046571 Eh
Sum of electronic and thermal Enthalpies -1214.045627 Eh
Sum of electronic and thermal Free Energies -1214.121365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6684 -2.1068 2.2797 3.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4599 -115.1856 -148.5254 19.9948 -8.9949 4.4241

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