GENERAL INFO

Title: 000177901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104893
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: -2834.66068753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4307 -0.7887 -0.0519 2.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3766 -139.9151 -134.6595 -5.2810 -8.4204 0.7483

JOB |

Energies

Energy Value Units
SCF Done: -2834.66066616 Eh
Zero-point correction 0.132930 Eh
Thermal correction to Energy 0.150004 Eh
Thermal correction to Enthalpy 0.150948 Eh
Thermal correction to Gibbs Free Energy 0.085168 Eh
Sum of electronic and zero-point Energies -2834.527736 Eh
Sum of electronic and thermal Energies -2834.510662 Eh
Sum of electronic and thermal Enthalpies -2834.509718 Eh
Sum of electronic and thermal Free Energies -2834.575498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4675 0.6556 -0.1270 2.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2866 -139.2289 -135.1655 -5.6152 7.6876 -1.1403

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