GENERAL INFO

Title: 000086723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -996.205229814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2234 -4.4835 1.8025 4.8375

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9720 -78.3957 -82.9430 10.9784 -7.1237 5.9506

JOB |

Energies

Energy Value Units
SCF Done: -996.205228290 Eh
Zero-point correction 0.165323 Eh
Thermal correction to Energy 0.176582 Eh
Thermal correction to Enthalpy 0.177527 Eh
Thermal correction to Gibbs Free Energy 0.126007 Eh
Sum of electronic and zero-point Energies -996.039906 Eh
Sum of electronic and thermal Energies -996.028646 Eh
Sum of electronic and thermal Enthalpies -996.027702 Eh
Sum of electronic and thermal Free Energies -996.079222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0780 4.3727 2.0679 4.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3707 -78.3818 -83.4801 13.1013 8.0455 -5.7940

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