GENERAL INFO

Title: 000246389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8Cl5NO3
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: -2965.31905391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6041 1.4868 -0.2820 2.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5925 -150.4360 -141.6726 -1.4615 -1.1844 0.3926

JOB |

Energies

Energy Value Units
SCF Done: -2965.31898994 Eh
Zero-point correction 0.167931 Eh
Thermal correction to Energy 0.188010 Eh
Thermal correction to Enthalpy 0.188954 Eh
Thermal correction to Gibbs Free Energy 0.114059 Eh
Sum of electronic and zero-point Energies -2965.151059 Eh
Sum of electronic and thermal Energies -2965.130980 Eh
Sum of electronic and thermal Enthalpies -2965.130036 Eh
Sum of electronic and thermal Free Energies -2965.204931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5099 -0.5896 1.4975 2.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5241 -142.4245 -148.2266 -1.9829 1.3758 2.3121

Report data Creative Commons License
This HTML file Creative Commons License