GENERAL INFO

Title: 000262102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11ClO
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: -884.197183948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8399 -2.8570 0.2463 2.9881

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3763 -62.4551 -75.0593 -3.0159 0.3050 -0.7917

JOB |

Energies

Energy Value Units
SCF Done: -884.197198844 Eh
Zero-point correction 0.173750 Eh
Thermal correction to Energy 0.184456 Eh
Thermal correction to Enthalpy 0.185400 Eh
Thermal correction to Gibbs Free Energy 0.137523 Eh
Sum of electronic and zero-point Energies -884.023449 Eh
Sum of electronic and thermal Energies -884.012743 Eh
Sum of electronic and thermal Enthalpies -884.011799 Eh
Sum of electronic and thermal Free Energies -884.059676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5291 2.5670 -0.0043 2.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1310 -61.5630 -75.1035 1.5030 -0.0182 -0.0079

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