GENERAL INFO

Title: 000146771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -2606.29816684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2717 1.7059 -3.5432 3.9419

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5974 -106.4825 -102.3616 -1.1979 -1.0084 -4.0760

JOB |

Energies

Energy Value Units
SCF Done: -2606.29810086 Eh
Zero-point correction 0.100646 Eh
Thermal correction to Energy 0.112904 Eh
Thermal correction to Enthalpy 0.113848 Eh
Thermal correction to Gibbs Free Energy 0.060145 Eh
Sum of electronic and zero-point Energies -2606.197455 Eh
Sum of electronic and thermal Energies -2606.185197 Eh
Sum of electronic and thermal Enthalpies -2606.184253 Eh
Sum of electronic and thermal Free Energies -2606.237956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3116 -1.6556 -3.5638 3.9419

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2686 -106.2419 -102.0608 -1.8441 1.2924 4.9172

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