GENERAL INFO

Title: 000176655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 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: -1683.90102052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7109 0.0001 0.0002 3.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7839 -117.8154 -133.3410 -0.0008 -0.0004 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -1683.90102052 Eh
Zero-point correction 0.190631 Eh
Thermal correction to Energy 0.205988 Eh
Thermal correction to Enthalpy 0.206932 Eh
Thermal correction to Gibbs Free Energy 0.147104 Eh
Sum of electronic and zero-point Energies -1683.710390 Eh
Sum of electronic and thermal Energies -1683.695033 Eh
Sum of electronic and thermal Enthalpies -1683.694089 Eh
Sum of electronic and thermal Free Energies -1683.753917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7109 -0.0002 0.0002 3.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4203 -117.8154 -133.3410 -0.0008 0.0000 -0.0029

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