GENERAL INFO

Title: 000080184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -1107.25032453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2237 0.2094 2.0058 4.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5560 -72.3406 -91.8945 -2.5171 8.1432 2.9420

JOB |

Energies

Energy Value Units
SCF Done: -1107.25028958 Eh
Zero-point correction 0.143577 Eh
Thermal correction to Energy 0.156507 Eh
Thermal correction to Enthalpy 0.157451 Eh
Thermal correction to Gibbs Free Energy 0.102088 Eh
Sum of electronic and zero-point Energies -1107.106712 Eh
Sum of electronic and thermal Energies -1107.093783 Eh
Sum of electronic and thermal Enthalpies -1107.092839 Eh
Sum of electronic and thermal Free Energies -1107.148202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2264 -0.2736 -1.9924 4.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1106 -72.0982 -91.9751 2.3056 -6.9421 1.5475

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