GENERAL INFO

Title: 000042139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32005
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: -2833.47247180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2482 1.0358 0.0000 1.0651

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7761 -130.5928 -138.1608 8.3659 0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2833.47247753 Eh
Zero-point correction 0.112809 Eh
Thermal correction to Energy 0.128249 Eh
Thermal correction to Enthalpy 0.129193 Eh
Thermal correction to Gibbs Free Energy 0.068426 Eh
Sum of electronic and zero-point Energies -2833.359669 Eh
Sum of electronic and thermal Energies -2833.344229 Eh
Sum of electronic and thermal Enthalpies -2833.343285 Eh
Sum of electronic and thermal Free Energies -2833.404051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1784 1.0498 0.0000 1.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7768 -129.5742 -138.1612 -7.2602 0.0001 -0.0002

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