GENERAL INFO

Title: 000092393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 5 O 2
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: -2759.93307266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5907 -0.9649 0.0096 3.7181

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4765 -124.2953 -123.3402 7.0514 1.5339 -2.7388

JOB |

Energies

Energy Value Units
SCF Done: -2759.93309381 Eh
Zero-point correction 0.156077 Eh
Thermal correction to Energy 0.174378 Eh
Thermal correction to Enthalpy 0.175322 Eh
Thermal correction to Gibbs Free Energy 0.105614 Eh
Sum of electronic and zero-point Energies -2759.777017 Eh
Sum of electronic and thermal Energies -2759.758716 Eh
Sum of electronic and thermal Enthalpies -2759.757772 Eh
Sum of electronic and thermal Free Energies -2759.827479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5215 1.0816 0.5041 3.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4003 -124.4651 -124.5836 -6.5272 -1.6872 -3.6954

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