GENERAL INFO

Title: 000247433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7HCl5O2
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: -2717.06799671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8999 3.2913 -1.6367 3.7843

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1715 -120.0477 -113.4022 -10.0329 -0.2306 -2.6238

JOB |

Energies

Energy Value Units
SCF Done: -2717.06800835 Eh
Zero-point correction 0.063010 Eh
Thermal correction to Energy 0.076933 Eh
Thermal correction to Enthalpy 0.077877 Eh
Thermal correction to Gibbs Free Energy 0.020365 Eh
Sum of electronic and zero-point Energies -2717.004999 Eh
Sum of electronic and thermal Energies -2716.991075 Eh
Sum of electronic and thermal Enthalpies -2716.990131 Eh
Sum of electronic and thermal Free Energies -2717.047643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0479 3.3047 -1.5171 3.7843

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0466 -120.8386 -113.4679 -10.0648 -0.2178 -2.8389

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