GENERAL INFO

Title: 000252783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Cl2NO3
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: -1698.89948224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5913 -2.4028 -0.0324 2.4747

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9993 -133.6146 -119.7748 -7.0664 -0.4471 0.5979

JOB |

Energies

Energy Value Units
SCF Done: -1698.89946840 Eh
Zero-point correction 0.170189 Eh
Thermal correction to Energy 0.186049 Eh
Thermal correction to Enthalpy 0.186993 Eh
Thermal correction to Gibbs Free Energy 0.125273 Eh
Sum of electronic and zero-point Energies -1698.729279 Eh
Sum of electronic and thermal Energies -1698.713420 Eh
Sum of electronic and thermal Enthalpies -1698.712475 Eh
Sum of electronic and thermal Free Energies -1698.774196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5291 -2.4143 0.1211 2.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6408 -134.6848 -119.7340 7.0602 -0.6229 -0.1350

Report data Creative Commons License
This HTML file Creative Commons License