GENERAL INFO

Title: 000240052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152766
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: -1033.23970102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4352 -2.2966 0.1224 4.1340

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3277 -78.7114 -84.4127 -14.8057 -2.8474 -1.4437

JOB |

Energies

Energy Value Units
SCF Done: -1033.23974216 Eh
Zero-point correction 0.160458 Eh
Thermal correction to Energy 0.172892 Eh
Thermal correction to Enthalpy 0.173836 Eh
Thermal correction to Gibbs Free Energy 0.121559 Eh
Sum of electronic and zero-point Energies -1033.079284 Eh
Sum of electronic and thermal Energies -1033.066851 Eh
Sum of electronic and thermal Enthalpies -1033.065906 Eh
Sum of electronic and thermal Free Energies -1033.118183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0297 3.6018 -0.0002 4.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9368 -66.5538 -83.7137 5.4461 0.0173 -0.0062

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