GENERAL INFO

Title: 000121117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1186.47621526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3542 0.7540 -0.5354 1.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7866 -120.8476 -105.2382 8.7341 1.7944 -5.2341

JOB |

Energies

Energy Value Units
SCF Done: -1186.47622094 Eh
Zero-point correction 0.193249 Eh
Thermal correction to Energy 0.206796 Eh
Thermal correction to Enthalpy 0.207740 Eh
Thermal correction to Gibbs Free Energy 0.151360 Eh
Sum of electronic and zero-point Energies -1186.282972 Eh
Sum of electronic and thermal Energies -1186.269425 Eh
Sum of electronic and thermal Enthalpies -1186.268480 Eh
Sum of electronic and thermal Free Energies -1186.324861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3348 0.7665 0.5656 1.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7709 -120.6549 -104.4249 -9.8580 1.6267 3.4140

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