GENERAL INFO

Title: 000055128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Cl 5 O 1
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: -2833.47131032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3074 0.9877 -0.0002 1.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0433 -133.5800 -138.1836 3.3668 -0.0006 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -2833.47130731 Eh
Zero-point correction 0.112905 Eh
Thermal correction to Energy 0.128336 Eh
Thermal correction to Enthalpy 0.129280 Eh
Thermal correction to Gibbs Free Energy 0.068567 Eh
Sum of electronic and zero-point Energies -2833.358403 Eh
Sum of electronic and thermal Energies -2833.342971 Eh
Sum of electronic and thermal Enthalpies -2833.342027 Eh
Sum of electronic and thermal Free Energies -2833.402740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2872 1.0139 0.0002 1.6385

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2751 -133.4914 -138.1833 -3.5015 -0.0006 0.0010

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