GENERAL INFO

Title: 000054844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 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: -2908.58318352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7054 0.9496 0.0001 2.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8569 -146.7581 -143.4695 -2.6211 0.0005 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2908.58320837 Eh
Zero-point correction 0.115458 Eh
Thermal correction to Energy 0.132206 Eh
Thermal correction to Enthalpy 0.133150 Eh
Thermal correction to Gibbs Free Energy 0.069080 Eh
Sum of electronic and zero-point Energies -2908.467750 Eh
Sum of electronic and thermal Energies -2908.451003 Eh
Sum of electronic and thermal Enthalpies -2908.450058 Eh
Sum of electronic and thermal Free Energies -2908.514129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7282 -0.8818 0.0001 2.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2155 -146.4483 -143.4692 -2.3855 -0.0005 0.0001

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