GENERAL INFO

Title: 000226450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9ClO2
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: -1034.24107410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0806 2.9413 -0.9429 3.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3982 -97.9529 -89.3844 13.4558 -6.6679 1.1446

JOB |

Energies

Energy Value Units
SCF Done: -1034.24107377 Eh
Zero-point correction 0.171054 Eh
Thermal correction to Energy 0.183016 Eh
Thermal correction to Enthalpy 0.183961 Eh
Thermal correction to Gibbs Free Energy 0.131539 Eh
Sum of electronic and zero-point Energies -1034.070020 Eh
Sum of electronic and thermal Energies -1034.058057 Eh
Sum of electronic and thermal Enthalpies -1034.057113 Eh
Sum of electronic and thermal Free Energies -1034.109535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7765 -2.9894 0.0932 3.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5582 -88.6800 -89.7209 20.9656 0.2927 0.2066

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