GENERAL INFO

Title: 000105277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 8 Cl 2 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: -1646.86386069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4807 3.1882 -0.0001 4.0396

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3223 -118.5358 -132.1498 13.5455 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1646.86389255 Eh
Zero-point correction 0.194311 Eh
Thermal correction to Energy 0.209148 Eh
Thermal correction to Enthalpy 0.210092 Eh
Thermal correction to Gibbs Free Energy 0.151679 Eh
Sum of electronic and zero-point Energies -1646.669581 Eh
Sum of electronic and thermal Energies -1646.654745 Eh
Sum of electronic and thermal Enthalpies -1646.653800 Eh
Sum of electronic and thermal Free Energies -1646.712214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6708 -3.0303 0.0001 4.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6132 -117.5760 -132.1492 -12.6481 0.0001 0.0003

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