GENERAL INFO

Title: 000052641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 N 2 O 7
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: -1289.46407980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8435 1.0536 4.0736 4.5938

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4492 -141.7002 -151.9946 26.4286 16.1550 0.6378

JOB |

Energies

Energy Value Units
SCF Done: -1289.46402190 Eh
Zero-point correction 0.266137 Eh
Thermal correction to Energy 0.288528 Eh
Thermal correction to Enthalpy 0.289472 Eh
Thermal correction to Gibbs Free Energy 0.210463 Eh
Sum of electronic and zero-point Energies -1289.197885 Eh
Sum of electronic and thermal Energies -1289.175494 Eh
Sum of electronic and thermal Enthalpies -1289.174550 Eh
Sum of electronic and thermal Free Energies -1289.253559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8558 -0.9332 4.0972 4.5937

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1184 -137.4805 -152.3196 26.6476 -15.4966 -1.2032

Report data Creative Commons License
This HTML file Creative Commons License