GENERAL INFO

Title: 000253827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14Cl2O2
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: -1649.45194198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0976 2.5128 -1.5911 4.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4809 -121.7483 -119.5427 15.8763 -0.8148 -6.1447

JOB |

Energies

Energy Value Units
SCF Done: -1649.45182996 Eh
Zero-point correction 0.248272 Eh
Thermal correction to Energy 0.267263 Eh
Thermal correction to Enthalpy 0.268207 Eh
Thermal correction to Gibbs Free Energy 0.199754 Eh
Sum of electronic and zero-point Energies -1649.203558 Eh
Sum of electronic and thermal Energies -1649.184567 Eh
Sum of electronic and thermal Enthalpies -1649.183623 Eh
Sum of electronic and thermal Free Energies -1649.252076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8309 2.8540 1.5119 4.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1237 -118.0548 -119.2398 -13.7470 -1.6983 5.5984

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