GENERAL INFO

Title: 000215561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8ClIO
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: -741.559661987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2561 -0.1803 -0.1111 0.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6849 -74.2036 -64.4061 0.8033 1.3827 0.5239

JOB |

Energies

Energy Value Units
SCF Done: -741.559775445 Eh
Zero-point correction 0.121907 Eh
Thermal correction to Energy 0.130902 Eh
Thermal correction to Enthalpy 0.131846 Eh
Thermal correction to Gibbs Free Energy 0.084873 Eh
Sum of electronic and zero-point Energies -741.437868 Eh
Sum of electronic and thermal Energies -741.428873 Eh
Sum of electronic and thermal Enthalpies -741.427929 Eh
Sum of electronic and thermal Free Energies -741.474902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0069 -0.3151 -0.1052 0.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1162 -80.5318 -64.4378 3.3353 1.2717 -0.6212

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