GENERAL INFO

Title: 000262338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6ClNO5
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: -1198.28979675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4750 -0.3605 -1.8888 5.8029

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2925 -100.3557 -93.8016 0.8276 -0.2071 2.7246

JOB |

Energies

Energy Value Units
SCF Done: -1198.28975165 Eh
Zero-point correction 0.133311 Eh
Thermal correction to Energy 0.147909 Eh
Thermal correction to Enthalpy 0.148853 Eh
Thermal correction to Gibbs Free Energy 0.091035 Eh
Sum of electronic and zero-point Energies -1198.156440 Eh
Sum of electronic and thermal Energies -1198.141843 Eh
Sum of electronic and thermal Enthalpies -1198.140899 Eh
Sum of electronic and thermal Free Energies -1198.198717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6019 -3.3106 1.2407 5.8031

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2891 -97.6650 -94.5226 2.3222 2.0723 -3.1936

Report data Creative Commons License
This HTML file Creative Commons License