GENERAL INFO

Title: 000026450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -1612.30751610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6765 -2.4442 0.4144 2.9927

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1044 -125.8722 -118.1420 2.9176 -2.4435 -2.7425

JOB |

Energies

Energy Value Units
SCF Done: -1612.30751518 Eh
Zero-point correction 0.251106 Eh
Thermal correction to Energy 0.268625 Eh
Thermal correction to Enthalpy 0.269569 Eh
Thermal correction to Gibbs Free Energy 0.203858 Eh
Sum of electronic and zero-point Energies -1612.056409 Eh
Sum of electronic and thermal Energies -1612.038890 Eh
Sum of electronic and thermal Enthalpies -1612.037946 Eh
Sum of electronic and thermal Free Energies -1612.103657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5772 2.4904 -0.5183 2.9930

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3428 -124.7425 -117.9583 -2.4469 2.6198 -2.5271

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