GENERAL INFO

Title: 000038881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 5
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: -2759.52023025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2701 -0.2516 2.9340 3.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5792 -133.2273 -128.3373 -4.0983 -9.9178 1.1597

JOB |

Energies

Energy Value Units
SCF Done: -2759.52023352 Eh
Zero-point correction 0.129668 Eh
Thermal correction to Energy 0.145396 Eh
Thermal correction to Enthalpy 0.146340 Eh
Thermal correction to Gibbs Free Energy 0.083802 Eh
Sum of electronic and zero-point Energies -2759.390565 Eh
Sum of electronic and thermal Energies -2759.374837 Eh
Sum of electronic and thermal Enthalpies -2759.373893 Eh
Sum of electronic and thermal Free Energies -2759.436431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9732 -1.5212 2.6506 3.2073

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6671 -128.4114 -129.0950 -8.6068 6.0460 -4.5720

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