GENERAL INFO

Title: 000247596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClO4
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: -1146.50289521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2612 2.9518 2.3064 4.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7912 -81.8805 -100.2992 1.9157 -0.9788 -2.1683

JOB |

Energies

Energy Value Units
SCF Done: -1146.50289341 Eh
Zero-point correction 0.171065 Eh
Thermal correction to Energy 0.185769 Eh
Thermal correction to Enthalpy 0.186714 Eh
Thermal correction to Gibbs Free Energy 0.127740 Eh
Sum of electronic and zero-point Energies -1146.331828 Eh
Sum of electronic and thermal Energies -1146.317124 Eh
Sum of electronic and thermal Enthalpies -1146.316180 Eh
Sum of electronic and thermal Free Energies -1146.375153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5484 3.3152 -1.2882 4.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3002 -83.5434 -98.3952 -2.0850 0.9124 5.6255

Report data Creative Commons License
This HTML file Creative Commons License