GENERAL INFO

Title: 000078788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 Cl 1 O 3
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: -1068.94622786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9543 2.8715 0.0021 4.8869

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0643 -93.2322 -87.1835 7.7583 -0.0110 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1068.94616681 Eh
Zero-point correction 0.123873 Eh
Thermal correction to Energy 0.135035 Eh
Thermal correction to Enthalpy 0.135979 Eh
Thermal correction to Gibbs Free Energy 0.085391 Eh
Sum of electronic and zero-point Energies -1068.822293 Eh
Sum of electronic and thermal Energies -1068.811132 Eh
Sum of electronic and thermal Enthalpies -1068.810188 Eh
Sum of electronic and thermal Free Energies -1068.860776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3945 -3.5151 0.0024 4.8866

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6039 -91.2806 -87.1819 9.2791 0.0076 0.0036

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