GENERAL INFO

Title: 000186229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 1 O 3
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: -1110.59673265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5191 -5.4352 -0.9721 5.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1187 -101.4845 -92.4025 10.3449 2.2694 8.3025

JOB |

Energies

Energy Value Units
SCF Done: -1110.59670868 Eh
Zero-point correction 0.195923 Eh
Thermal correction to Energy 0.209765 Eh
Thermal correction to Enthalpy 0.210709 Eh
Thermal correction to Gibbs Free Energy 0.154763 Eh
Sum of electronic and zero-point Energies -1110.400786 Eh
Sum of electronic and thermal Energies -1110.386944 Eh
Sum of electronic and thermal Enthalpies -1110.386000 Eh
Sum of electronic and thermal Free Energies -1110.441946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5895 -5.3777 -1.2195 5.5457

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4961 -102.4293 -91.7844 11.8946 3.5370 7.4908

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