GENERAL INFO

Title: 000233959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClO3
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: -1033.25899353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6540 2.2156 -0.9653 2.9285

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0136 -83.2180 -84.2644 -3.2870 4.7818 0.9029

JOB |

Energies

Energy Value Units
SCF Done: -1033.25902103 Eh
Zero-point correction 0.163951 Eh
Thermal correction to Energy 0.175497 Eh
Thermal correction to Enthalpy 0.176442 Eh
Thermal correction to Gibbs Free Energy 0.125803 Eh
Sum of electronic and zero-point Energies -1033.095070 Eh
Sum of electronic and thermal Energies -1033.083524 Eh
Sum of electronic and thermal Enthalpies -1033.082580 Eh
Sum of electronic and thermal Free Energies -1033.133218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8918 2.0181 0.9613 2.9284

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2986 -83.3805 -84.2964 4.5317 4.8498 -1.3172

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