GENERAL INFO

Title: 000105728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 1 O 4
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: -1029.95638945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4234 -0.5880 -0.0166 0.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4600 -71.0648 -77.1381 17.7846 -0.0349 -0.3222

JOB |

Energies

Energy Value Units
SCF Done: -1029.95635858 Eh
Zero-point correction 0.110527 Eh
Thermal correction to Energy 0.121009 Eh
Thermal correction to Enthalpy 0.121953 Eh
Thermal correction to Gibbs Free Energy 0.074168 Eh
Sum of electronic and zero-point Energies -1029.845832 Eh
Sum of electronic and thermal Energies -1029.835350 Eh
Sum of electronic and thermal Enthalpies -1029.834406 Eh
Sum of electronic and thermal Free Energies -1029.882191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5106 0.5140 -0.0055 0.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6537 -65.4573 -77.1382 16.3296 0.0180 0.0134

Report data Creative Commons License
This HTML file Creative Commons License