GENERAL INFO

Title: 000245034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H4Cl4O4
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: -2485.35441045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7275 -1.4142 -2.5960 3.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0351 -120.2041 -128.9906 3.4856 10.3535 0.0534

JOB |

Energies

Energy Value Units
SCF Done: -2485.35442000 Eh
Zero-point correction 0.113688 Eh
Thermal correction to Energy 0.131154 Eh
Thermal correction to Enthalpy 0.132098 Eh
Thermal correction to Gibbs Free Energy 0.066034 Eh
Sum of electronic and zero-point Energies -2485.240732 Eh
Sum of electronic and thermal Energies -2485.223266 Eh
Sum of electronic and thermal Enthalpies -2485.222322 Eh
Sum of electronic and thermal Free Energies -2485.288386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8181 1.6709 -2.3719 3.4239

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7018 -119.9936 -129.6083 5.5264 -10.4521 1.0228

Report data Creative Commons License
This HTML file Creative Commons License