GENERAL INFO

Title: 000152804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 5 O 7
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: -3287.88084523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0222 -2.1004 -2.3540 5.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1268 -170.1494 -170.6652 -11.6644 -5.3671 2.3583

JOB |

Energies

Energy Value Units
SCF Done: -3287.88083043 Eh
Zero-point correction 0.201321 Eh
Thermal correction to Energy 0.225802 Eh
Thermal correction to Enthalpy 0.226746 Eh
Thermal correction to Gibbs Free Energy 0.143409 Eh
Sum of electronic and zero-point Energies -3287.679509 Eh
Sum of electronic and thermal Energies -3287.655028 Eh
Sum of electronic and thermal Enthalpies -3287.654084 Eh
Sum of electronic and thermal Free Energies -3287.737421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9107 -1.6902 -2.8645 5.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0404 -170.0552 -169.3254 -11.4249 -9.7815 2.8105

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