GENERAL INFO

Title: 000260764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7ClN2O6
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: -1518.94980553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0276 -0.2770 0.7952 3.1425

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4276 -154.7473 -130.5547 1.0966 -3.0580 2.1834

JOB |

Energies

Energy Value Units
SCF Done: -1518.94980104 Eh
Zero-point correction 0.183192 Eh
Thermal correction to Energy 0.202086 Eh
Thermal correction to Enthalpy 0.203030 Eh
Thermal correction to Gibbs Free Energy 0.132342 Eh
Sum of electronic and zero-point Energies -1518.766609 Eh
Sum of electronic and thermal Energies -1518.747715 Eh
Sum of electronic and thermal Enthalpies -1518.746771 Eh
Sum of electronic and thermal Free Energies -1518.817459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0100 0.5201 -0.7378 3.1425

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5571 -154.3364 -130.8131 -2.9862 3.1522 -3.5958

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