GENERAL INFO

Title: 000252241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7Cl5O2
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: -2834.89037436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2121 -1.0360 -1.4950 2.8638

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1931 -137.1069 -129.5252 2.6731 -0.7902 -5.0176

JOB |

Energies

Energy Value Units
SCF Done: -2834.89034195 Eh
Zero-point correction 0.146405 Eh
Thermal correction to Energy 0.164067 Eh
Thermal correction to Enthalpy 0.165011 Eh
Thermal correction to Gibbs Free Energy 0.098464 Eh
Sum of electronic and zero-point Energies -2834.743937 Eh
Sum of electronic and thermal Energies -2834.726275 Eh
Sum of electronic and thermal Enthalpies -2834.725331 Eh
Sum of electronic and thermal Free Energies -2834.791878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4240 0.6432 -1.3824 2.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3226 -136.0784 -130.4656 1.3772 0.7497 5.9603

Report data Creative Commons License
This HTML file Creative Commons License