GENERAL INFO

Title: 000261669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14Cl2O4
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: -1875.86651869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8957 -1.8340 -1.2496 2.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8718 -157.2767 -149.9787 -7.7680 -2.6292 -2.4479

JOB |

Energies

Energy Value Units
SCF Done: -1875.86650759 Eh
Zero-point correction 0.270465 Eh
Thermal correction to Energy 0.292075 Eh
Thermal correction to Enthalpy 0.293019 Eh
Thermal correction to Gibbs Free Energy 0.212657 Eh
Sum of electronic and zero-point Energies -1875.596043 Eh
Sum of electronic and thermal Energies -1875.574433 Eh
Sum of electronic and thermal Enthalpies -1875.573489 Eh
Sum of electronic and thermal Free Energies -1875.653851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0416 -2.0619 0.3136 2.9185

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2063 -141.4670 -148.2563 7.0398 -0.2418 -3.1194

Report data Creative Commons License
This HTML file Creative Commons License