GENERAL INFO

Title: 000176658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 2 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: -1687.47579668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5689 0.2837 0.0001 4.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0524 -125.5472 -134.5169 -1.7986 0.0005 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1687.47579971 Eh
Zero-point correction 0.254625 Eh
Thermal correction to Energy 0.273103 Eh
Thermal correction to Enthalpy 0.274047 Eh
Thermal correction to Gibbs Free Energy 0.207728 Eh
Sum of electronic and zero-point Energies -1687.221174 Eh
Sum of electronic and thermal Energies -1687.202696 Eh
Sum of electronic and thermal Enthalpies -1687.201752 Eh
Sum of electronic and thermal Free Energies -1687.268072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5712 -0.2453 0.0001 4.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3162 -125.4795 -134.5168 -1.2356 -0.0006 -0.0020

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