GENERAL INFO

Title: 000075048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49432
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: -1687.44017750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0115 1.8765 0.0103 1.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7158 -140.6060 -124.5410 -0.1725 -20.2000 0.0325

JOB |

Energies

Energy Value Units
SCF Done: -1687.44015511 Eh
Zero-point correction 0.254612 Eh
Thermal correction to Energy 0.273975 Eh
Thermal correction to Enthalpy 0.274919 Eh
Thermal correction to Gibbs Free Energy 0.204921 Eh
Sum of electronic and zero-point Energies -1687.185543 Eh
Sum of electronic and thermal Energies -1687.166180 Eh
Sum of electronic and thermal Enthalpies -1687.165236 Eh
Sum of electronic and thermal Free Energies -1687.235234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -1.8757 0.0003 1.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1558 -139.4135 -128.0980 -0.0166 17.0082 -0.0035

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