GENERAL INFO

Title: 000236617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Cl2O2
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: -1647.05125329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6575 -3.7760 -0.4853 5.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5739 -126.9007 -124.6499 -4.0890 4.9273 3.2941

JOB |

Energies

Energy Value Units
SCF Done: -1647.05121816 Eh
Zero-point correction 0.207000 Eh
Thermal correction to Energy 0.222874 Eh
Thermal correction to Enthalpy 0.223818 Eh
Thermal correction to Gibbs Free Energy 0.162047 Eh
Sum of electronic and zero-point Energies -1646.844218 Eh
Sum of electronic and thermal Energies -1646.828344 Eh
Sum of electronic and thermal Enthalpies -1646.827400 Eh
Sum of electronic and thermal Free Energies -1646.889171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4140 -4.0252 -0.1110 5.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1914 -124.8161 -125.6577 1.5851 5.7173 -4.0941

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