GENERAL INFO

Title: 000031977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 4 N 1 O 1
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: -2316.41114239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2288 -2.0657 -0.2683 3.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0770 -117.5753 -108.0784 -0.9053 -0.9118 -1.3276

JOB |

Energies

Energy Value Units
SCF Done: -2316.41114100 Eh
Zero-point correction 0.141437 Eh
Thermal correction to Energy 0.157145 Eh
Thermal correction to Enthalpy 0.158090 Eh
Thermal correction to Gibbs Free Energy 0.095407 Eh
Sum of electronic and zero-point Energies -2316.269704 Eh
Sum of electronic and thermal Energies -2316.253996 Eh
Sum of electronic and thermal Enthalpies -2316.253051 Eh
Sum of electronic and thermal Free Energies -2316.315734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9505 2.3159 0.3715 3.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5322 -116.7674 -108.0785 -1.5176 0.3103 -1.3177

Report data Creative Commons License
This HTML file Creative Commons License