GENERAL INFO

Title: 000239875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12Cl2O3
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: -1723.37562186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9088 0.4882 0.3150 1.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3185 -122.2361 -129.9433 3.0983 -7.9914 0.4223

JOB |

Energies

Energy Value Units
SCF Done: -1723.37559860 Eh
Zero-point correction 0.232161 Eh
Thermal correction to Energy 0.250549 Eh
Thermal correction to Enthalpy 0.251493 Eh
Thermal correction to Gibbs Free Energy 0.179431 Eh
Sum of electronic and zero-point Energies -1723.143437 Eh
Sum of electronic and thermal Energies -1723.125050 Eh
Sum of electronic and thermal Enthalpies -1723.124106 Eh
Sum of electronic and thermal Free Energies -1723.196167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9139 -0.2334 0.5250 1.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2113 -125.0500 -125.4569 4.4126 2.6239 -3.1615

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