GENERAL INFO

Title: 000239783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14Cl2O3
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: -1724.55514582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8694 -1.3844 -0.3018 1.6624

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0592 -146.6731 -115.4791 -0.1378 -6.4800 1.2149

JOB |

Energies

Energy Value Units
SCF Done: -1724.55510147 Eh
Zero-point correction 0.254672 Eh
Thermal correction to Energy 0.273632 Eh
Thermal correction to Enthalpy 0.274576 Eh
Thermal correction to Gibbs Free Energy 0.203367 Eh
Sum of electronic and zero-point Energies -1724.300429 Eh
Sum of electronic and thermal Energies -1724.281470 Eh
Sum of electronic and thermal Enthalpies -1724.280525 Eh
Sum of electronic and thermal Free Energies -1724.351735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7989 1.3798 0.4702 1.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0226 -146.3432 -114.4471 -0.1398 0.8511 -0.0067

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