GENERAL INFO

Title: 000147998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 Cl 3 O 3
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: -1798.60270346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9855 -1.2180 1.0978 3.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4014 -91.4098 -85.4674 3.3465 -0.3547 3.1968

JOB |

Energies

Energy Value Units
SCF Done: -1798.60270199 Eh
Zero-point correction 0.097598 Eh
Thermal correction to Energy 0.109686 Eh
Thermal correction to Enthalpy 0.110630 Eh
Thermal correction to Gibbs Free Energy 0.057317 Eh
Sum of electronic and zero-point Energies -1798.505104 Eh
Sum of electronic and thermal Energies -1798.493016 Eh
Sum of electronic and thermal Enthalpies -1798.492072 Eh
Sum of electronic and thermal Free Energies -1798.545385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9028 -1.2540 1.2659 3.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1742 -92.0839 -85.5036 3.2228 0.6103 3.7246

Report data Creative Commons License
This HTML file Creative Commons License