GENERAL INFO

Title: 000055132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34379
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: -2833.46409951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3743 -0.3989 -0.0001 2.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5600 -138.4006 -138.2116 6.9148 -0.0017 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -2833.46412818 Eh
Zero-point correction 0.112567 Eh
Thermal correction to Energy 0.128028 Eh
Thermal correction to Enthalpy 0.128972 Eh
Thermal correction to Gibbs Free Energy 0.067544 Eh
Sum of electronic and zero-point Energies -2833.351561 Eh
Sum of electronic and thermal Energies -2833.336101 Eh
Sum of electronic and thermal Enthalpies -2833.335156 Eh
Sum of electronic and thermal Free Energies -2833.396584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3937 -0.2601 -0.0001 2.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8120 -137.5016 -138.2118 6.8513 -0.0015 -0.0026

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