GENERAL INFO

Title: 000066238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 Cl 2 O 2
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: -1649.43229749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0762 3.2993 2.5814 4.3252

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8647 -125.6520 -120.8825 -5.5483 -13.9064 -4.5448

JOB |

Energies

Energy Value Units
SCF Done: -1649.43222932 Eh
Zero-point correction 0.248873 Eh
Thermal correction to Energy 0.267128 Eh
Thermal correction to Enthalpy 0.268072 Eh
Thermal correction to Gibbs Free Energy 0.201552 Eh
Sum of electronic and zero-point Energies -1649.183356 Eh
Sum of electronic and thermal Energies -1649.165101 Eh
Sum of electronic and thermal Enthalpies -1649.164157 Eh
Sum of electronic and thermal Free Energies -1649.230677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9559 3.2276 -2.7160 4.3252

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3516 -123.8182 -119.5246 5.7552 -13.7343 3.7853

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