GENERAL INFO

Title: 000182695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113803
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: -2834.65723812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3270 -0.4086 -1.6218 5.5833

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3399 -145.7699 -134.2781 3.5410 3.1152 0.2181

JOB |

Energies

Energy Value Units
SCF Done: -2834.65722355 Eh
Zero-point correction 0.133627 Eh
Thermal correction to Energy 0.150551 Eh
Thermal correction to Enthalpy 0.151495 Eh
Thermal correction to Gibbs Free Energy 0.086435 Eh
Sum of electronic and zero-point Energies -2834.523596 Eh
Sum of electronic and thermal Energies -2834.506673 Eh
Sum of electronic and thermal Enthalpies -2834.505729 Eh
Sum of electronic and thermal Free Energies -2834.570788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2145 -0.8359 -1.8115 5.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8864 -144.8433 -133.7354 6.0725 4.6546 2.4983

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