GENERAL INFO

Title: 000221852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130439
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: -1648.24905710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8425 -0.2249 1.4923 3.2183

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9449 -114.9385 -129.7768 0.9836 1.4604 -0.1225

JOB |

Energies

Energy Value Units
SCF Done: -1648.24908786 Eh
Zero-point correction 0.226383 Eh
Thermal correction to Energy 0.243621 Eh
Thermal correction to Enthalpy 0.244565 Eh
Thermal correction to Gibbs Free Energy 0.179547 Eh
Sum of electronic and zero-point Energies -1648.022705 Eh
Sum of electronic and thermal Energies -1648.005467 Eh
Sum of electronic and thermal Enthalpies -1648.004523 Eh
Sum of electronic and thermal Free Energies -1648.069540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3745 1.5143 -1.5565 3.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1491 -113.7091 -129.7612 -1.2000 -0.1781 0.8773

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