GENERAL INFO

Title: 000299600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClO3
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: -1148.62963857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0784 -1.2429 1.2237 1.7459

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4279 -109.7397 -100.7116 2.3789 -1.8588 -3.9412

JOB |

Energies

Energy Value Units
SCF Done: -1148.62960873 Eh
Zero-point correction 0.198978 Eh
Thermal correction to Energy 0.215265 Eh
Thermal correction to Enthalpy 0.216210 Eh
Thermal correction to Gibbs Free Energy 0.153311 Eh
Sum of electronic and zero-point Energies -1148.430630 Eh
Sum of electronic and thermal Energies -1148.414343 Eh
Sum of electronic and thermal Enthalpies -1148.413399 Eh
Sum of electronic and thermal Free Energies -1148.476298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0820 -0.9155 1.4846 1.7461

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3913 -109.9488 -99.7782 -6.1360 -3.2039 -0.8504

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