GENERAL INFO

Title: 000119518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 5 O 1
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: -2834.66071627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0827 -0.5900 0.7342 0.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5022 -139.9245 -140.5885 -0.1735 -3.8659 -0.2715

JOB |

Energies

Energy Value Units
SCF Done: -2834.66068199 Eh
Zero-point correction 0.133164 Eh
Thermal correction to Energy 0.150119 Eh
Thermal correction to Enthalpy 0.151063 Eh
Thermal correction to Gibbs Free Energy 0.086200 Eh
Sum of electronic and zero-point Energies -2834.527518 Eh
Sum of electronic and thermal Energies -2834.510563 Eh
Sum of electronic and thermal Enthalpies -2834.509619 Eh
Sum of electronic and thermal Free Energies -2834.574482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0981 0.1894 0.9215 0.9459

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0167 -140.0669 -139.7818 -1.8351 3.7060 0.1434

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