GENERAL INFO

Title: 000089537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57997
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: -2759.93138449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6570 -1.0601 -0.4455 3.8335

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4938 -126.4489 -123.5573 1.3131 0.4444 -4.9982

JOB |

Energies

Energy Value Units
SCF Done: -2759.93145518 Eh
Zero-point correction 0.155934 Eh
Thermal correction to Energy 0.174438 Eh
Thermal correction to Enthalpy 0.175382 Eh
Thermal correction to Gibbs Free Energy 0.104699 Eh
Sum of electronic and zero-point Energies -2759.775521 Eh
Sum of electronic and thermal Energies -2759.757018 Eh
Sum of electronic and thermal Enthalpies -2759.756073 Eh
Sum of electronic and thermal Free Energies -2759.826756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6243 -0.8980 0.8667 3.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4480 -123.2152 -126.9915 -1.6907 1.5462 4.9408

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