GENERAL INFO

Title: 000182631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -921.053438712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4427 -0.6543 0.0004 1.5842

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5905 -76.7118 -80.0539 -5.9247 -0.0006 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -921.053422054 Eh
Zero-point correction 0.159514 Eh
Thermal correction to Energy 0.169781 Eh
Thermal correction to Enthalpy 0.170726 Eh
Thermal correction to Gibbs Free Energy 0.123568 Eh
Sum of electronic and zero-point Energies -920.893908 Eh
Sum of electronic and thermal Energies -920.883641 Eh
Sum of electronic and thermal Enthalpies -920.882697 Eh
Sum of electronic and thermal Free Energies -920.929854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5694 0.2154 0.0004 1.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3096 -72.3726 -80.0538 -7.8367 0.0005 -0.0001

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