GENERAL INFO

Title: 000168128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 6 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: -1171.61957133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4281 5.1518 0.2907 5.3539

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2417 -129.0937 -126.6169 -6.4093 1.1785 0.2006

JOB |

Energies

Energy Value Units
SCF Done: -1171.61955416 Eh
Zero-point correction 0.182283 Eh
Thermal correction to Energy 0.200432 Eh
Thermal correction to Enthalpy 0.201377 Eh
Thermal correction to Gibbs Free Energy 0.134176 Eh
Sum of electronic and zero-point Energies -1171.437271 Eh
Sum of electronic and thermal Energies -1171.419122 Eh
Sum of electronic and thermal Enthalpies -1171.418178 Eh
Sum of electronic and thermal Free Energies -1171.485378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6594 5.0902 -0.0038 5.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5477 -130.0357 -126.6027 -8.7988 0.0062 -0.0062

Report data Creative Commons License
This HTML file Creative Commons License