GENERAL INFO

Title: 000239876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12Cl2O5
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: -1911.69137852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9850 2.5841 1.0313 6.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6454 -148.1291 -145.9531 -12.9812 6.9065 -3.8686

JOB |

Energies

Energy Value Units
SCF Done: -1911.69130216 Eh
Zero-point correction 0.245405 Eh
Thermal correction to Energy 0.264705 Eh
Thermal correction to Enthalpy 0.265649 Eh
Thermal correction to Gibbs Free Energy 0.194042 Eh
Sum of electronic and zero-point Energies -1911.445898 Eh
Sum of electronic and thermal Energies -1911.426597 Eh
Sum of electronic and thermal Enthalpies -1911.425653 Eh
Sum of electronic and thermal Free Energies -1911.497260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9652 -2.2066 -1.7612 6.5996

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2148 -144.5641 -148.2978 15.2970 -0.9035 -3.6728

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