GENERAL INFO

Title: 000066121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 3 O 2
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: -1798.39706853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3965 2.0370 0.0649 2.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0549 -91.1201 -89.4621 9.2819 0.4239 0.5710

JOB |

Energies

Energy Value Units
SCF Done: -1798.39703875 Eh
Zero-point correction 0.083124 Eh
Thermal correction to Energy 0.094343 Eh
Thermal correction to Enthalpy 0.095287 Eh
Thermal correction to Gibbs Free Energy 0.043206 Eh
Sum of electronic and zero-point Energies -1798.313915 Eh
Sum of electronic and thermal Energies -1798.302696 Eh
Sum of electronic and thermal Enthalpies -1798.301752 Eh
Sum of electronic and thermal Free Energies -1798.353832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7577 1.1023 -0.0611 2.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5451 -77.8407 -89.5195 1.7973 -0.4308 -0.1503

Report data Creative Commons License
This HTML file Creative Commons License