GENERAL INFO

Title: 000052693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 1 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: -881.806748812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7227 -3.1207 1.2157 5.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7210 -69.0578 -72.1069 5.7917 -5.0275 -3.5386

JOB |

Energies

Energy Value Units
SCF Done: -881.806739267 Eh
Zero-point correction 0.133517 Eh
Thermal correction to Energy 0.142372 Eh
Thermal correction to Enthalpy 0.143317 Eh
Thermal correction to Gibbs Free Energy 0.098389 Eh
Sum of electronic and zero-point Energies -881.673222 Eh
Sum of electronic and thermal Energies -881.664367 Eh
Sum of electronic and thermal Enthalpies -881.663423 Eh
Sum of electronic and thermal Free Energies -881.708350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5957 -3.2540 1.2484 5.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3323 -71.0290 -70.2311 4.0411 -5.1855 -3.9520

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