GENERAL INFO

Title: 000056185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 1 O 2
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: -1035.44625856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8407 1.5966 0.0265 3.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2093 -89.1488 -86.3702 -0.1759 0.5256 -4.7444

JOB |

Energies

Energy Value Units
SCF Done: -1035.44626275 Eh
Zero-point correction 0.190715 Eh
Thermal correction to Energy 0.204473 Eh
Thermal correction to Enthalpy 0.205417 Eh
Thermal correction to Gibbs Free Energy 0.147952 Eh
Sum of electronic and zero-point Energies -1035.255547 Eh
Sum of electronic and thermal Energies -1035.241790 Eh
Sum of electronic and thermal Enthalpies -1035.240846 Eh
Sum of electronic and thermal Free Energies -1035.298311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8711 1.2464 0.9081 3.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2980 -83.6024 -92.0059 -0.1379 0.5271 -2.6438

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