GENERAL INFO

Title: 000215111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClO4
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: -1223.79963252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2626 4.2854 -4.5906 6.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4088 -99.4821 -103.9488 -9.2607 11.7476 -0.4088

JOB |

Energies

Energy Value Units
SCF Done: -1223.79965572 Eh
Zero-point correction 0.205356 Eh
Thermal correction to Energy 0.221488 Eh
Thermal correction to Enthalpy 0.222432 Eh
Thermal correction to Gibbs Free Energy 0.159017 Eh
Sum of electronic and zero-point Energies -1223.594300 Eh
Sum of electronic and thermal Energies -1223.578168 Eh
Sum of electronic and thermal Enthalpies -1223.577223 Eh
Sum of electronic and thermal Free Energies -1223.640639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1686 4.6403 4.2362 6.2853

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2386 -101.5180 -104.2200 13.1022 12.4630 -1.0946

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