GENERAL INFO

Title: 000098183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -921.036742676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6639 2.4628 -0.0876 2.5522

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9519 -70.1317 -80.4587 -13.4813 0.3874 -0.5542

JOB |

Energies

Energy Value Units
SCF Done: -921.036742188 Eh
Zero-point correction 0.158074 Eh
Thermal correction to Energy 0.169772 Eh
Thermal correction to Enthalpy 0.170716 Eh
Thermal correction to Gibbs Free Energy 0.118685 Eh
Sum of electronic and zero-point Energies -920.878668 Eh
Sum of electronic and thermal Energies -920.866970 Eh
Sum of electronic and thermal Enthalpies -920.866026 Eh
Sum of electronic and thermal Free Energies -920.918057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6738 -2.4616 0.0095 2.5522

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5972 -70.2432 -80.4846 14.4195 -0.0512 0.0375

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