GENERAL INFO

Title: 000017892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 Cl 5 O 3
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: -2831.50741969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2300 -0.0089 -2.8770 3.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2940 -125.3647 -129.6532 -0.0617 -10.1608 -0.0730

JOB |

Energies

Energy Value Units
SCF Done: -2831.50741903 Eh
Zero-point correction 0.094877 Eh
Thermal correction to Energy 0.111510 Eh
Thermal correction to Enthalpy 0.112454 Eh
Thermal correction to Gibbs Free Energy 0.046393 Eh
Sum of electronic and zero-point Energies -2831.412542 Eh
Sum of electronic and thermal Energies -2831.395909 Eh
Sum of electronic and thermal Enthalpies -2831.394965 Eh
Sum of electronic and thermal Free Energies -2831.461026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2090 0.0044 2.8859 3.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3275 -125.3644 -129.5707 0.0498 11.5739 -0.0621

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