GENERAL INFO

Title: 000244238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12Cl2O2
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: -1686.28138100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0399 -8.6880 0.0220 8.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7972 -135.1715 -137.2655 0.0720 -14.0253 -0.0718

JOB |

Energies

Energy Value Units
SCF Done: -1686.28138684 Eh
Zero-point correction 0.233448 Eh
Thermal correction to Energy 0.251467 Eh
Thermal correction to Enthalpy 0.252412 Eh
Thermal correction to Gibbs Free Energy 0.184213 Eh
Sum of electronic and zero-point Energies -1686.047938 Eh
Sum of electronic and thermal Energies -1686.029919 Eh
Sum of electronic and thermal Enthalpies -1686.028975 Eh
Sum of electronic and thermal Free Energies -1686.097174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 8.6881 -0.0015 8.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2249 -129.3423 -138.8372 0.0042 12.3565 -0.0053

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