GENERAL INFO

Title: 000183356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 1 O 4
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: -1068.00557107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9307 0.8620 0.1235 5.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3444 -87.0680 -81.2427 -0.1170 0.1373 0.0884

JOB |

Energies

Energy Value Units
SCF Done: -1068.00553437 Eh
Zero-point correction 0.115477 Eh
Thermal correction to Energy 0.126851 Eh
Thermal correction to Enthalpy 0.127796 Eh
Thermal correction to Gibbs Free Energy 0.077558 Eh
Sum of electronic and zero-point Energies -1067.890057 Eh
Sum of electronic and thermal Energies -1067.878683 Eh
Sum of electronic and thermal Enthalpies -1067.877739 Eh
Sum of electronic and thermal Free Energies -1067.927976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1730 -2.7679 -0.0012 5.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6475 -87.7460 -81.2485 1.0932 -0.0073 -0.0077

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