GENERAL INFO

Title: 000022077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -2569.21851011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.3040 1.8976 1.9218

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7248 -108.1765 -99.2804 -0.0031 -0.0030 1.9022

JOB |

Energies

Energy Value Units
SCF Done: -2569.21851225 Eh
Zero-point correction 0.102674 Eh
Thermal correction to Energy 0.114524 Eh
Thermal correction to Enthalpy 0.115468 Eh
Thermal correction to Gibbs Free Energy 0.063498 Eh
Sum of electronic and zero-point Energies -2569.115838 Eh
Sum of electronic and thermal Energies -2569.103988 Eh
Sum of electronic and thermal Enthalpies -2569.103044 Eh
Sum of electronic and thermal Free Energies -2569.155015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.3879 1.8822 1.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7246 -108.3570 -98.7135 0.0006 -0.0003 -1.5325

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