GENERAL INFO

Title: 000094709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Cl 5 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: -2949.02256285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6575 0.9420 1.4352 3.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9955 -149.1746 -148.5493 0.3394 4.3005 5.0090

JOB |

Energies

Energy Value Units
SCF Done: -2949.02258552 Eh
Zero-point correction 0.163660 Eh
Thermal correction to Energy 0.183640 Eh
Thermal correction to Enthalpy 0.184584 Eh
Thermal correction to Gibbs Free Energy 0.111168 Eh
Sum of electronic and zero-point Energies -2948.858925 Eh
Sum of electronic and thermal Energies -2948.838946 Eh
Sum of electronic and thermal Enthalpies -2948.838002 Eh
Sum of electronic and thermal Free Energies -2948.911417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7511 -0.9078 -1.2706 3.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9839 -147.4065 -150.0767 -0.2017 -3.8764 5.3315

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