GENERAL INFO

Title: 000276866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12Cl2O2
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: -1648.19403193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6406 -1.4239 3.7067 6.1076

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0682 -121.6997 -119.7450 0.7392 -6.2693 -8.1599

JOB |

Energies

Energy Value Units
SCF Done: -1648.19401810 Eh
Zero-point correction 0.226289 Eh
Thermal correction to Energy 0.244323 Eh
Thermal correction to Enthalpy 0.245267 Eh
Thermal correction to Gibbs Free Energy 0.176788 Eh
Sum of electronic and zero-point Energies -1647.967729 Eh
Sum of electronic and thermal Energies -1647.949695 Eh
Sum of electronic and thermal Enthalpies -1647.948751 Eh
Sum of electronic and thermal Free Energies -1648.017230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9301 -3.5998 -0.1980 6.1076

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0322 -113.3513 -127.7120 -9.7480 -1.7385 -4.6306

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