GENERAL INFO

Title: 000008686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 5 O 3
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: -2949.27990993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2816 -1.4092 -3.2292 3.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1366 -138.5311 -151.7290 -1.9600 9.2322 3.6733

JOB |

Energies

Energy Value Units
SCF Done: -2949.27985057 Eh
Zero-point correction 0.179272 Eh
Thermal correction to Energy 0.199598 Eh
Thermal correction to Enthalpy 0.200542 Eh
Thermal correction to Gibbs Free Energy 0.124455 Eh
Sum of electronic and zero-point Energies -2949.100578 Eh
Sum of electronic and thermal Energies -2949.080253 Eh
Sum of electronic and thermal Enthalpies -2949.079309 Eh
Sum of electronic and thermal Free Energies -2949.155395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0576 2.2796 2.7831 3.7498

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6163 -149.9841 -137.4749 8.9621 2.5996 -2.3605

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