GENERAL INFO

Title: 000032836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 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: -2681.22301299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3550 -0.0001 -2.6429 2.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5629 -115.0168 -115.9074 0.0005 9.0368 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -2681.22301313 Eh
Zero-point correction 0.085845 Eh
Thermal correction to Energy 0.099925 Eh
Thermal correction to Enthalpy 0.100869 Eh
Thermal correction to Gibbs Free Energy 0.042388 Eh
Sum of electronic and zero-point Energies -2681.137168 Eh
Sum of electronic and thermal Energies -2681.123088 Eh
Sum of electronic and thermal Enthalpies -2681.122144 Eh
Sum of electronic and thermal Free Energies -2681.180625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3965 -0.0002 2.6369 2.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0154 -115.0168 -116.3138 0.0005 -9.8774 0.0018

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