GENERAL INFO

Title: 000019575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 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: -1033.06494461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8418 -0.2794 0.1544 3.8550

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9637 -77.9222 -90.7669 0.9899 -0.0313 -1.2645

JOB |

Energies

Energy Value Units
SCF Done: -1033.06493725 Eh
Zero-point correction 0.148549 Eh
Thermal correction to Energy 0.159815 Eh
Thermal correction to Enthalpy 0.160759 Eh
Thermal correction to Gibbs Free Energy 0.109562 Eh
Sum of electronic and zero-point Energies -1032.916388 Eh
Sum of electronic and thermal Energies -1032.905122 Eh
Sum of electronic and thermal Enthalpies -1032.904178 Eh
Sum of electronic and thermal Free Energies -1032.955375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8525 0.1420 -0.0071 3.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2022 -77.8706 -90.8846 -1.8819 -0.0233 -0.0451

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