GENERAL INFO

Title: 000279346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11ClO5
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: -1260.83899472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2891 1.2908 1.4613 2.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2381 -102.3811 -114.2249 0.2038 -0.7684 0.3081

JOB |

Energies

Energy Value Units
SCF Done: -1260.83899135 Eh
Zero-point correction 0.200630 Eh
Thermal correction to Energy 0.218567 Eh
Thermal correction to Enthalpy 0.219511 Eh
Thermal correction to Gibbs Free Energy 0.151461 Eh
Sum of electronic and zero-point Energies -1260.638362 Eh
Sum of electronic and thermal Energies -1260.620424 Eh
Sum of electronic and thermal Enthalpies -1260.619480 Eh
Sum of electronic and thermal Free Energies -1260.687530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3936 -1.3891 1.2615 2.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1397 -101.9719 -113.8976 1.6873 1.4134 1.4102

Report data Creative Commons License
This HTML file Creative Commons License