GENERAL INFO

Title: 000061594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 1 O 1
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: -961.494648447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1887 1.1517 -0.1198 3.3925

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8807 -89.8954 -86.4602 -1.2307 -2.5043 -0.5626

JOB |

Energies

Energy Value Units
SCF Done: -961.494668808 Eh
Zero-point correction 0.212230 Eh
Thermal correction to Energy 0.224262 Eh
Thermal correction to Enthalpy 0.225206 Eh
Thermal correction to Gibbs Free Energy 0.173459 Eh
Sum of electronic and zero-point Energies -961.282439 Eh
Sum of electronic and thermal Energies -961.270406 Eh
Sum of electronic and thermal Enthalpies -961.269462 Eh
Sum of electronic and thermal Free Energies -961.321210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3825 0.0221 -0.2587 3.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6036 -87.8378 -86.3682 -3.9597 -2.3480 0.5893

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