GENERAL INFO

Title: 000234853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H3ClO3
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: -877.453319528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4223 -3.5831 -0.0003 3.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7374 -60.1415 -58.5959 1.7684 0.0035 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -877.453297885 Eh
Zero-point correction 0.072201 Eh
Thermal correction to Energy 0.080062 Eh
Thermal correction to Enthalpy 0.081006 Eh
Thermal correction to Gibbs Free Energy 0.038632 Eh
Sum of electronic and zero-point Energies -877.381097 Eh
Sum of electronic and thermal Energies -877.373236 Eh
Sum of electronic and thermal Enthalpies -877.372291 Eh
Sum of electronic and thermal Free Energies -877.414665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0211 3.6076 0.0003 3.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5012 -59.6970 -58.5962 -1.7501 -0.0036 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License